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

• ChemBase ID: 270293
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1c2c(cc(N)cc2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c(N1)ccc(c2)N
• InChI: InChI=1S/C10H12N2O/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3,11H2,(H,12,13)
• InChIKey: QEZZUFANNFFZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09260841
• PubChem SID: 164326203
• PubChem CID: 8167210

CALCULATED PROPERTIES

• Acid pKa: 15.423804
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1204824
• LogD (pH = 7.4): 1.1321112
• Log P: 1.1322615
• Molar Refractivity: 53.4873 cm^3
• Polarizability: 19.296883 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%