8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine

• ChemBase ID: 237261
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12cc(ccc2CCCCN1)OC
• Canonical SMILES: COc1ccc2c(c1)NCCCC2
• InChI: InChI=1S/C11H15NO/c1-13-10-6-5-9-4-2-3-7-12-11(9)8-10/h5-6,8,12H,2-4,7H2,1H3
• InChIKey: YOWUBTLYNPKOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09026502
• PubChem SID: 164293171
• PubChem CID: 16244477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1775286
• LogD (pH = 7.4): 2.2168534
• Log P: 2.2173786
• Molar Refractivity: 55.2266 cm^3
• Polarizability: 20.548788 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%