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

• ChemBase ID: 247978
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12C(CCNCc1cccc2)O
• Canonical SMILES: OC1CCNCc2c1cccc2
• InChI: InChI=1S/C10H13NO/c12-10-5-6-11-7-8-3-1-2-4-9(8)10/h1-4,10-12H,5-7H2
• InChIKey: FDTCSQHVULAFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09751653
• PubChem SID: 164303888
• PubChem CID: 55276270

CALCULATED PROPERTIES

• Acid pKa: 14.387299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3998182
• LogD (pH = 7.4): -1.0788202
• Log P: 0.71244675
• Molar Refractivity: 48.6885 cm^3
• Polarizability: 19.11043 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%