7-amino-1,2-dihydroquinolin-2-one

• ChemBase ID: 287652
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: O=c1[nH]c2c(ccc(N)c2)cc1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)cc2
• InChI: InChI=1S/C9H8N2O/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-5H,10H2,(H,11,12)
• InChIKey: DXKZKYOSLNTYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-amino-1H-quinolin-2-one
• Synonyms: 7-Aminoquinolin-2(1H)-one; 7-amino-2(1H)-quinolinone

Database IDs

• CAS Number: 58336-33-7
• MDL Number: MFCD16660969; MFCD18413402
• PubChem SID: 180673183
• PubChem CID: 18941542

CALCULATED PROPERTIES

• Acid pKa: 13.842345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76142657
• LogD (pH = 7.4): 0.76813006
• Log P: 0.7682164
• Molar Refractivity: 49.9796 cm^3
• Polarizability: 17.287548 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%