6,7-diamino-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 240713
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1c2cc(c(cc2CCC1=O)N)N
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)N)N
• InChI: InChI=1S/C9H11N3O/c10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h3-4H,1-2,10-11H2,(H,12,13)
• InChIKey: JQTWFKYZSNCNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diamino-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6,7-diamino-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6,7-diamino-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12173106
• PubChem SID: 164296623
• PubChem CID: 14987950

CALCULATED PROPERTIES

• Acid pKa: 15.203766
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15424147
• LogD (pH = 7.4): -0.14139931
• Log P: -0.14123306
• Molar Refractivity: 53.5867 cm^3
• Polarizability: 18.60486 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.758

Product Information

• Purity: 95%