5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 264987
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c12c([nH]c(=O)cc1)CCCC2N
• Canonical SMILES: NC1CCCc2c1ccc(=O)[nH]2
• InChI: InChI=1S/C9H12N2O/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h4-5,7H,1-3,10H2,(H,11,12)
• InChIKey: CEXVAVXEVFFVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 5-amino-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 5-amino-1,2,5,6,7,8-hexahydroquinolin-2-one

Database IDs

• MDL Number: MFCD01076938
• PubChem SID: 164320897
• PubChem CID: 5148061

CALCULATED PROPERTIES

• Acid pKa: 11.72742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.351829
• LogD (pH = 7.4): -2.352944
• Log P: -0.37203184
• Molar Refractivity: 48.6422 cm^3
• Polarizability: 18.100092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%