7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

• ChemBase ID: 255287
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(ccc(c1)OC)CCNCC2.Cl
• Canonical SMILES: COc1ccc2c(c1)CCNCC2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-11-3-2-9-4-6-12-7-5-10(9)8-11;/h2-3,8,12H,4-7H2,1H3;1H
• InChIKey: QTFBRRKMULNOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• IUPAC Traditional name: 7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• Synonyms: 7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD09971521
• PubChem SID: 164311197
• PubChem CID: 21242906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5174937
• LogD (pH = 7.4): -0.82957274
• Log P: 1.702473
• Molar Refractivity: 53.8338 cm^3
• Polarizability: 20.86262 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%