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

• ChemBase ID: 237155
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1c2cc(ccc2CCCC1=O)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)CCC2
• InChI: InChI=1S/C11H13NO2/c1-14-9-6-5-8-3-2-4-11(13)12-10(8)7-9/h5-7H,2-4H2,1H3,(H,12,13)
• InChIKey: BKZDEMMOMTUSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00667666
• PubChem SID: 164293065
• PubChem CID: 676953

CALCULATED PROPERTIES

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.531109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8035163
• LogD (pH = 7.4): 1.8035159
• Log P: 1.8035163
• Molar Refractivity: 55.2501 cm^3
• Polarizability: 20.676363 Å^3

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%