7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

• ChemBase ID: 263350
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(cc2c(c1)CCNCC2)OC)OC.Cl
• Canonical SMILES: COc1cc2CCNCCc2cc1OC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-14-11-7-9-3-5-13-6-4-10(9)8-12(11)15-2;/h7-8,13H,3-6H2,1-2H3;1H
• InChIKey: RJSLVOHVHJUPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• IUPAC Traditional name: 7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• Synonyms: 7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD10686949
• PubChem SID: 164319260
• PubChem CID: 22004098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6723437
• LogD (pH = 7.4): -0.94361407
• Log P: 1.5448018
• Molar Refractivity: 60.297 cm^3
• Polarizability: 23.36915 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%