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Azepanes

Organic heterocyclic compounds that consist of a seven-membered ring composed of six carbon atoms, one nitrogen atom, and thirteen hydrogen atoms; these compounds are cyclic secondary amines.

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1

N-(2-Hydroxyethyl)hexamethyleneimine, 95%

CAS: 20603-00-3 Molecular Formula: C8H17NO Molecular Weight (g/mol): 143.23 MDL Number: MFCD00020988 InChI Key: VMRYMOMQCYSPHS-UHFFFAOYSA-N Synonym: 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine PubChem CID: 88615 IUPAC Name: 2-(azepan-1-yl)ethanol SMILES: C1CCCN(CC1)CCO

PubChem CID 88615
CAS 20603-00-3
Molecular Weight (g/mol) 143.23
MDL Number MFCD00020988
SMILES C1CCCN(CC1)CCO
Synonym 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine
IUPAC Name 2-(azepan-1-yl)ethanol
InChI Key VMRYMOMQCYSPHS-UHFFFAOYSA-N
Molecular Formula C8H17NO
2

2-(Hexamethyleneimino)ethyl chloride hydrochloride, 98%, Thermo Scientific Chemicals

CAS: 26487-67-2 Molecular Formula: C8H17Cl2N Molecular Weight (g/mol): 198.131 MDL Number: MFCD00012842 InChI Key: ZQDSOUPBYJIPNM-UHFFFAOYSA-N Synonym: 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh PubChem CID: 24188283 IUPAC Name: 1-(2-chloroethyl)azepane;hydrochloride SMILES: C1CCCN(CC1)CCCl.Cl

PubChem CID 24188283
CAS 26487-67-2
Molecular Weight (g/mol) 198.131
MDL Number MFCD00012842
SMILES C1CCCN(CC1)CCCl.Cl
Synonym 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh
IUPAC Name 1-(2-chloroethyl)azepane;hydrochloride
InChI Key ZQDSOUPBYJIPNM-UHFFFAOYSA-N
Molecular Formula C8H17Cl2N
3

2-Phenylazepane, TRC

CAS: 3466-82-8 Molecular Formula: C12H17N Molecular Weight (g/mol): 175.27 Synonym: Hexahydro-2-phenyl-1H-azepine,2-Phenyl-hexamethylenimine,2-Phenylhexahydroazepine,2-Phenylperhydroazepine IUPAC Name: 2-phenylazepane SMILES: C1CCNC(CC1)c2ccccc2

CAS 3466-82-8
Molecular Weight (g/mol) 175.27
SMILES C1CCNC(CC1)c2ccccc2
Synonym Hexahydro-2-phenyl-1H-azepine,2-Phenyl-hexamethylenimine,2-Phenylhexahydroazepine,2-Phenylperhydroazepine
IUPAC Name 2-phenylazepane
Molecular Formula C12H17N
4

1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%

CAS: 6674-22-2 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
5

Azelastine hydrochloride

CAS: 79307-93-0 Molecular Formula: C22H25Cl2N3O Molecular Weight (g/mol): 418.36 MDL Number: MFCD00242783 InChI Key: YEJAJYAHJQIWNU-UHFFFAOYNA-N IUPAC Name: hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride SMILES: [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

CAS 79307-93-0
Molecular Weight (g/mol) 418.36
MDL Number MFCD00242783
SMILES [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
IUPAC Name hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride
InChI Key YEJAJYAHJQIWNU-UHFFFAOYNA-N
Molecular Formula C22H25Cl2N3O
6

3-(1-Azepanyl)-2,2-dimethylpropylamine, ≥95%, Thermo Scientific™

CAS: 845885-85-0 Molecular Formula: C11H24N2 Molecular Weight (g/mol): 184.327 MDL Number: MFCD06200874 InChI Key: SUDFIJJDSKVMSO-UHFFFAOYSA-N Synonym: 3-azepan-1-yl-2,2-dimethylpropan-1-amine,3-1-azepanyl-2,2-dimethylpropylamine,3-azepan-1-yl-2,2-dimethyl-propylamine,1h-azepine-1-propanamine,hexahydro-b,b-dimethyl,3-azaperhydroepinyl-2,2-dimethylpropylamine PubChem CID: 2794705 IUPAC Name: 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine SMILES: CC(C)(CN)CN1CCCCCC1

PubChem CID 2794705
CAS 845885-85-0
Molecular Weight (g/mol) 184.327
MDL Number MFCD06200874
SMILES CC(C)(CN)CN1CCCCCC1
Synonym 3-azepan-1-yl-2,2-dimethylpropan-1-amine,3-1-azepanyl-2,2-dimethylpropylamine,3-azepan-1-yl-2,2-dimethyl-propylamine,1h-azepine-1-propanamine,hexahydro-b,b-dimethyl,3-azaperhydroepinyl-2,2-dimethylpropylamine
IUPAC Name 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine
InChI Key SUDFIJJDSKVMSO-UHFFFAOYSA-N
Molecular Formula C11H24N2
7

Monodecyl Phthalate, TRC

CAS: 24539-60-4 Molecular Formula: C18H26O4 Molecular Weight (g/mol): 306.4 Synonym: 1,2-Benzenedicarboxylic Acid 1-Decyl Ester,1,2-Benzenedicarboxylic Acid, Monodecyl Ester,Phthalic Acid Monodecyl Ester,Decyl Hydrogen Phthalate,Monodecyl Phthalate IUPAC Name: 2-decoxycarbonylbenzoic acid SMILES: OC(C1=CC=CC=C1C(OCCCCCCCCCC)=O)=O

CAS 24539-60-4
Molecular Weight (g/mol) 306.4
SMILES OC(C1=CC=CC=C1C(OCCCCCCCCCC)=O)=O
Synonym 1,2-Benzenedicarboxylic Acid 1-Decyl Ester,1,2-Benzenedicarboxylic Acid, Monodecyl Ester,Phthalic Acid Monodecyl Ester,Decyl Hydrogen Phthalate,Monodecyl Phthalate
IUPAC Name 2-decoxycarbonylbenzoic acid
Molecular Formula C18H26O4
8

N-Nitrosohexamethylenimine, TRC

CAS: 932-83-2 Molecular Formula: C6H12N2O Molecular Weight (g/mol): 128.17 Synonym: Hexahydro-1-nitroso-1H-azepine,N-Nitrosoazacycloheptane,N-Nitrosohexahydroazepine,Nitrosohexamethylenimine IUPAC Name: 1-nitrosoazepane SMILES: O=NN1CCCCCC1

CAS 932-83-2
Molecular Weight (g/mol) 128.17
SMILES O=NN1CCCCCC1
Synonym Hexahydro-1-nitroso-1H-azepine,N-Nitrosoazacycloheptane,N-Nitrosohexahydroazepine,Nitrosohexamethylenimine
IUPAC Name 1-nitrosoazepane
Molecular Formula C6H12N2O
9

1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%

CAS: 6674-22-2 Molecular Formula: C9H16N2 Molecular Weight (g/mol): 152.241 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
Molecular Weight (g/mol) 152.241
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
Molecular Formula C9H16N2
10

DBU, TRC

CAS: 6674-22-2 Molecular Formula: C9 H16 N2 Molecular Weight (g/mol): 152.24 Synonym: 1,8-Diazabicyclo[5.4.0]undec-7-ene,Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-,2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine,1,8-Diaza-7-bicyclo[5.4.0]undecene,1,8-Diazabicyclo[5.4.0]undec-7-ene,1,8-Diazabicyclo[5.4.0]undeca-7-ene,1,8-Diazabicyclo[5.4.0]undecene-7,1,8-Diazabicycloundec-7-ene,2H,3H,4H,6H,7H,8H,9H,10H-Pyrimido[1,2-a]azepine,Active D 10,Alcanpoudre DBU 70-3KG,Amicure DBUE,DBU,Dabco DBU,Diazabicyclo[5.4.0]undec-7-ene,Lupragen N 700,NSC 111184,NSC 230466,PC CAT DBU,Polycat DBU,San-apro,U-CAT SA 851,DBU (GR53261X) IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCN2CCCN=C2CC1

CAS 6674-22-2
Molecular Weight (g/mol) 152.24
SMILES C1CCN2CCCN=C2CC1
Synonym 1,8-Diazabicyclo[5.4.0]undec-7-ene,Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-,2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine,1,8-Diaza-7-bicyclo[5.4.0]undecene,1,8-Diazabicyclo[5.4.0]undec-7-ene,1,8-Diazabicyclo[5.4.0]undeca-7-ene,1,8-Diazabicyclo[5.4.0]undecene-7,1,8-Diazabicycloundec-7-ene,2H,3H,4H,6H,7H,8H,9H,10H-Pyrimido[1,2-a]azepine,Active D 10,Alcanpoudre DBU 70-3KG,Amicure DBUE,DBU,Dabco DBU,Diazabicyclo[5.4.0]undec-7-ene,Lupragen N 700,NSC 111184,NSC 230466,PC CAT DBU,Polycat DBU,San-apro,U-CAT SA 851,DBU (GR53261X)
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
Molecular Formula C9 H16 N2
11

ANA-12, MedChemExpress

MedChemExpress ANA-12 is a potent and selective TrkB antagonist with IC50s of 45.6 nM and 41.1 μM for the high and low affinity sites, respectively.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 407.49
Color White
Physical Form Solid
Chemical Name or Material ANA-12
Grade Research
SMILES O=C(C1=CC2=CC=CC=C2S1)NC3=CC=CC=C3C(NC4C(NCCCC4)=O)=O
For Use With (Application) Neuroscience-Neuromodulation
Percent Purity 99.3%
CAS 219766-25-3
Solubility Information DMSO : 9.09 mg/mL (22.31 mM; Need ultrasonic) ∣Ethanol : < 1 mg/mL (ultrasonic) (insoluble)
Health Hazard 1 H302
Purity Grade Notes Research
Recommended Storage Powder -20°C 3 years, 4°C 2 years∣In solvent -80°C 6 months, -20°C 1 month
Shelf Life Powder -20°C 3 years, 4°C 2 years∣In solvent -80°C 6 months, -20°C 1 month
Molecular Formula C22H21N3O3S
Formula Weight 407.49
12

Azelastine hydrochloride, MedChemExpress

MedChemExpress Azelastine hydrochloridem, an antihistamine, is a potent and selective histamine 1 (H1) antagonist. Azelastine hydrochloride can be used for the research of allergic rhinitis, asthma, diabetic hyperlipidemic and SARS-CoV-2.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 418.36
Color White
Physical Form Solid
Chemical Name or Material Azelastine hydrochloride
Grade Research
SMILES O=C1N(C2CCN(C)CCC2)N=C(CC3=CC=C(Cl)C=C3)C4=C1C=CC=C4.Cl
For Use With (Application) COVID-19-immunoregulation
Percent Purity 99.93%
CAS 79307-93-0
Solubility Information DMSO : 50 mg/mL (119.51 mM; Need ultrasonic) ∣H2O : 6.67 mg/mL (15.94 mM; Need ultrasonic)
Health Hazard 1 H302
Purity Grade Notes Research
Recommended Storage 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Shelf Life 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Molecular Formula C22H25Cl2N3O
Formula Weight 418.36
13

Brepocitinib P-Tosylate, MedChemExpress

MedChemExpress Brepocitinib (PF-06700841) P-Tosylate is a potent dual Janus kinase 1 (JAK1) and TYK2 inhibitor with IC50s of 17 nM and 23 nM, respectively. Brepocitinib P-Tosylate also inhibits JAK2 and JAK3 with IC50s of 77 nM and 6.49 μM, respectively.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 561.6
Color White
Physical Form Solid
Chemical Name or Material Brepocitinib P-Tosylate
Grade Research
SMILES O=C([C@H]1C(F)(F)C1)N2C3CN(C4=NC(NC5=CN(C)N=C5)=NC=C4)CC2CC3.O=S(C6=CC=C(C)C=C6)(O)=O
For Use With (Application) COVID-19-immunoregulation
Percent Purity 99.69%
CAS 2140301-96-6
Solubility Information DMSO : 62.5 mg/mL (111.29 mM; Need ultrasonic)
Synonym PF-06700841 P-Tosylate
Purity Grade Notes Research
Recommended Storage 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Shelf Life 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Molecular Formula C25H29F2N7O4S
Formula Weight 561.6
14

Beperidium iodide, MedChemExpress

MedChemExpress Beperidium iodide shows a competitive antagonistic effect against acetylcholine receptor with a pA2 of 7.93.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 527.44
Color White
Physical Form Solid
Chemical Name or Material Beperidium iodide
Grade Research
SMILES C[N+]1(CC)CCC(OC(C(C2=NOC3=C2C=CC=C3)N4CCCCCC4)=O)CC1.[I-]
For Use With (Application) COVID-19-immunoregulation
Percent Purity 99.79%
CAS 86434-57-3
Solubility Information DMSO : ≥ 100 mg/mL (189.60 mM)
Synonym SX 810
Purity Grade Notes Research
Recommended Storage 4°C, sealed storage, away from moisture and light∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture and light)
Shelf Life 4°C, sealed storage, away from moisture and light∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture and light)
Molecular Formula C23H34IN3O3
Formula Weight 527.44