6-amino-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118384
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1c2c(cc(N)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)N
• InChI: InChI=1S/C9H10N2O/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4,10H2,(H,11,12)
• InChIKey: NFWVCYWFUIFIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-amino-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 22246-13-5
• MDL Number: MFCD00559318
• PubChem SID: 162090235
• PubChem CID: 4912759

CALCULATED PROPERTIES

• Acid pKa: 15.395651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6766781
• LogD (pH = 7.4): 0.68755245
• Log P: 0.6876929
• Molar Refractivity: 48.8863 cm^3
• Polarizability: 17.456348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 0.43
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%; 95+%; 98%