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

• ChemBase ID: 245033
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1c2c(cc(cc2)O)CCCC1=O
• Canonical SMILES: O=C1CCCc2c(N1)ccc(c2)O
• InChI: InChI=1S/C10H11NO2/c12-8-4-5-9-7(6-8)2-1-3-10(13)11-9/h4-6,12H,1-3H2,(H,11,13)
• InChIKey: PRSVRYCHQAVAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 7-hydroxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 7-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD22571423
• PubChem SID: 164300943
• PubChem CID: 9964243

CALCULATED PROPERTIES

• Acid pKa: 9.40367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6575683
• LogD (pH = 7.4): 1.6533624
• Log P: 1.6576222
• Molar Refractivity: 50.7678 cm^3
• Polarizability: 18.765842 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%