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

• ChemBase ID: 67437
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1C(=O)CCCc2c1cccc2
• Canonical SMILES: O=C1CCCc2c(N1)cccc2
• InChI: InChI=1S/C10H11NO/c12-10-7-3-5-8-4-1-2-6-9(8)11-10/h1-2,4,6H,3,5,7H2,(H,11,12)
• InChIKey: HRVRAYIYXRVAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one; 4,5-Dihydro-1H-benzo[b]azepin-2(3H)-one; 1,3,4,5-Tetrahydro-1-benzazepin-2-one; 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one; 1,3,4,5-Tetrahydrobenzo[b]azepin-2-one; 1H,3H,4H,5H-Benzo[f]azepin-2-one; Dihydrohomocarbostyril; Homohydrocarbostyril; NSC 65882; 4,5-Dihydro-1-benzoazepin-2(3H)-one

Database IDs

• CAS Number: 4424-80-0
• MDL Number: MFCD00024149
• PubChem SID: 162033172
• PubChem CID: 248580

CALCULATED PROPERTIES

• Acid pKa: 13.901853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9611875
• LogD (pH = 7.4): 1.9611874
• Log P: 1.9611875
• Molar Refractivity: 48.7869 cm^3
• Polarizability: 18.15904 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ethyl Acetate
• Apperance: Yellow Oil
• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.705

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%