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

• ChemBase ID: 293577
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: O=C1CCCc2ccc(N)cc2N1
• Canonical SMILES: O=C1CCCc2c(N1)cc(N)cc2
• InChI: InChI=1S/C10H12N2O/c11-8-5-4-7-2-1-3-10(13)12-9(7)6-8/h4-6H,1-3,11H2,(H,12,13)
• InChIKey: XRJMPABWIZHNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 8-Amino-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Database IDs

• CAS Number: 22246-76-0
• PubChem SID: 180679108
• PubChem CID: 4615168

CALCULATED PROPERTIES

• Acid pKa: 13.832337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1208359
• LogD (pH = 7.4): 1.1321157
• Log P: 1.1322615
• Molar Refractivity: 53.4873 cm^3
• Polarizability: 19.297909 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%