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

• ChemBase ID: 243065
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(NCCCC2)cccc1OC
• Canonical SMILES: COc1cccc2c1CCCCN2
• InChI: InChI=1S/C11H15NO/c1-13-11-7-4-6-10-9(11)5-2-3-8-12-10/h4,6-7,12H,2-3,5,8H2,1H3
• InChIKey: DOBAVTLLNQMEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09026491
• PubChem SID: 164298975
• PubChem CID: 11095189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1622686
• LogD (pH = 7.4): 2.216639
• Log P: 2.2173786
• Molar Refractivity: 55.2266 cm^3
• Polarizability: 20.550245 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%