6-amino-4-hydroxy-1,2-dihydropyridin-2-one

• ChemBase ID: 796386
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(=O)cc(cc1N)O
• Canonical SMILES: Oc1cc(N)[nH]c(=O)c1
• InChI: InChI=1S/C5H6N2O2/c6-4-1-3(8)2-5(9)7-4/h1-2H,(H4,6,7,8,9)
• InChIKey: SZUCEELDVBQJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-amino-4-hydroxy-1H-pyridin-2-one
• Synonyms: 6-AMino-4-hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 104767-38-6

CALCULATED PROPERTIES

• Acid pKa: 10.277511
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.88981014
• LogD (pH = 7.4): -0.88399667
• Log P: -0.883351
• Molar Refractivity: 42.8736 cm^3
• Polarizability: 11.760297 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%