2-acetyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-one

• ChemBase ID: 248019
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)C)Cc2c(C(=O)CC1)cccc2
• Canonical SMILES: CC(=O)N1CCC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C12H13NO2/c1-9(14)13-7-6-12(15)11-5-3-2-4-10(11)8-13/h2-5H,6-8H2,1H3
• InChIKey: JMCNRRRGVPKYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303929
• PubChem CID: 71758363

CALCULATED PROPERTIES

• Acid pKa: 15.462992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63752604
• LogD (pH = 7.4): 0.6375262
• Log P: 0.6375262
• Molar Refractivity: 57.415 cm^3
• Polarizability: 21.90402 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%