decahydro-1H-1-benzazepine hydrochloride

• ChemBase ID: 246068
• Molecular Formular: C10H20ClN
• Molecular Mass: 189.7255
• Monoisotopic Mass: 189.12842733
• SMILES: N1C2C(CCCC2)CCCC1.Cl
• Canonical SMILES: C1CNC2C(CC1)CCCC2.Cl
• InChI: InChI=1S/C10H19N.ClH/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h9-11H,1-8H2;1H
• InChIKey: KWFSMFSMJZYZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydro-1H-1-benzazepine hydrochloride
• IUPAC Traditional name: decahydro-1H-1-benzazepine hydrochloride
• Synonyms: decahydro-1H-1-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD23144212
• PubChem SID: 164301978
• PubChem CID: 71757871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.852432
• LogD (pH = 7.4): -0.684629
• Log P: 2.3869693
• Molar Refractivity: 47.6496 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%