3-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride

• ChemBase ID: 124502
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1C(=O)C(CCc2c1cccc2)N.Cl
• Canonical SMILES: O=C1Nc2ccccc2CCC1N.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13;/h1-4,8H,5-6,11H2,(H,12,13);1H
• InChIKey: YLMCGKNBANDCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one hydrochloride
• Synonyms: 3-amino-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one hydrochloride

Database IDs

• PubChem SID: 162218855
• PubChem CID: 45356745

CALCULATED PROPERTIES

• Acid pKa: 13.129411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5979009
• LogD (pH = 7.4): 0.061908904
• Log P: 0.98323977
• Molar Refractivity: 51.9366 cm^3
• Polarizability: 19.684748 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl