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

• ChemBase ID: 238663
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(OC)cccc1CCNCC2
• Canonical SMILES: COc1cccc2c1CCNCC2
• InChI: InChI=1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h2-4,12H,5-8H2,1H3
• InChIKey: XLOJPRJMBDTXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 6-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• Synonyms: 6-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

Database IDs

• MDL Number: MFCD14706561
• PubChem SID: 164294573
• PubChem CID: 13853358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5128028
• LogD (pH = 7.4): -0.759146
• Log P: 1.702473
• Molar Refractivity: 53.8338 cm^3
• Polarizability: 20.864126 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%