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

• ChemBase ID: 290235
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: NC1CCc2ccccc2NC1=O
• Canonical SMILES: O=C1Nc2ccccc2CCC1N
• InChI: InChI=1S/C10H12N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
• InChIKey: AUAKXRGQXZRTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 3-Amino-2,3,4,5-tetrahydro-1H-benzazepin-2-one; 3-AMINO-1,3,4,5-TETRAHYDRO-2H-1-BENZAZEPIN-2-ONE

Database IDs

• CAS Number: 86499-35-6
• PubChem SID: 180675766
• PubChem CID: 4434433

CALCULATED PROPERTIES

• Acid pKa: 13.129411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5979009
• LogD (pH = 7.4): 0.061908904
• Log P: 0.98323977
• Molar Refractivity: 51.9366 cm^3
• Polarizability: 19.684748 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%