8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

• ChemBase ID: 259279
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12CC(=O)NCCc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(=O)NCC2
• InChI: InChI=1S/C11H13NO2/c1-14-10-3-2-8-4-5-12-11(13)7-9(8)6-10/h2-3,6H,4-5,7H2,1H3,(H,12,13)
• InChIKey: WUNQZFYRIABBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858006
• PubChem SID: 164315189
• PubChem CID: 13520685

CALCULATED PROPERTIES

• Acid pKa: 14.238669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9099448
• LogD (pH = 7.4): 0.9099447
• Log P: 0.9099448
• Molar Refractivity: 53.8573 cm^3
• Polarizability: 20.68529 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%