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

• ChemBase ID: 245085
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1C(=O)CCc2c(C1)cccc2
• Canonical SMILES: O=C1NCc2c(CC1)cccc2
• InChI: InChI=1S/C10H11NO/c12-10-6-5-8-3-1-2-4-9(8)7-11-10/h1-4H,5-7H2,(H,11,12)
• InChIKey: SRQMOHGEWMZUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00464865
• PubChem SID: 164300995
• PubChem CID: 2833079

CALCULATED PROPERTIES

• Acid pKa: 14.504299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2235234
• LogD (pH = 7.4): 1.2235235
• Log P: 1.2235235
• Molar Refractivity: 47.2401 cm^3
• Polarizability: 18.167656 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%