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

• ChemBase ID: 265115
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(cc2c(c1)CCNCC2)OC)OC
• Canonical SMILES: COc1cc2CCNCCc2cc1OC
• InChI: InChI=1S/C12H17NO2/c1-14-11-7-9-3-5-13-6-4-10(9)8-12(11)15-2/h7-8,13H,3-6H2,1-2H3
• InChIKey: MHKDOURMQPZPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099927
• PubChem SID: 164321025
• PubChem CID: 12923429

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

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%