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

• ChemBase ID: 245384
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(=O)c2c(cc(cc2)O)CCCN1
• Canonical SMILES: Oc1ccc2c(c1)CCCNC2=O
• InChI: InChI=1S/C10H11NO2/c12-8-3-4-9-7(6-8)2-1-5-11-10(9)13/h3-4,6,12H,1-2,5H2,(H,11,13)
• InChIKey: HUOLEFRDUFKJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07776727
• PubChem SID: 164301294
• PubChem CID: 10725983

CALCULATED PROPERTIES

• Acid pKa: 8.422181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2279377
• LogD (pH = 7.4): 1.1892985
• Log P: 1.228454
• Molar Refractivity: 49.9246 cm^3
• Polarizability: 18.563408 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): 1.077

Product Information

• Purity: 95%