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

• ChemBase ID: 243104
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1c2c(c(OC)ccc2)CCCC1=O
• Canonical SMILES: COc1cccc2c1CCCC(=O)N2
• InChI: InChI=1S/C11H13NO2/c1-14-10-6-3-5-9-8(10)4-2-7-11(13)12-9/h3,5-6H,2,4,7H2,1H3,(H,12,13)
• InChIKey: NEMWEYAZCVDHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00796998
• PubChem SID: 164299014
• PubChem CID: 9942361

CALCULATED PROPERTIES

• Acid pKa: 13.5307
• 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: 20.67651 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%