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

• ChemBase ID: 51531
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c12C(=O)CCCNc1cccc2
• Canonical SMILES: O=C1CCCNc2c1cccc2
• InChI: InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,11H,3,6-7H2
• InChIKey: NKRKBYFBKLDCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
• IUPAC Traditional name: 1,2,3,4-tetrahydro-1-benzazepin-5-one
• Synonyms: 1,2,3,4-Tetrahydro-5H-1-benzazepin-5-one; 1,2,3,4-Tetrahydrobenzo[b]azepin-5-one

Database IDs

• CAS Number: 1127-74-8
• MDL Number: MFCD03426404
• PubChem SID: 162056294
• PubChem CID: 294788

CALCULATED PROPERTIES

• Acid pKa: 12.200011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8806744
• LogD (pH = 7.4): 1.8806679
• Log P: 1.8806745
• Molar Refractivity: 49.5499 cm^3
• Polarizability: 18.157276 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%