3-amino-1,4-dihydropyridin-4-one

• ChemBase ID: 294474
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: O=c1cc[nH]cc1N
• Canonical SMILES: O=c1cc[nH]cc1N
• InChI: InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)
• InChIKey: OIIBRAGQGFLUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-amino-1H-pyridin-4-one
• Synonyms: 3-Amino-4-hydroxypyridine

Database IDs

• CAS Number: 6320-39-4
• MDL Number: MFCD04114230
• PubChem SID: 180680005
• PubChem CID: 233392

CALCULATED PROPERTIES

• Acid pKa: 14.5
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61025536
• LogD (pH = 7.4): -0.6102537
• Log P: -0.61025363
• Molar Refractivity: 31.2413 cm^3
• Polarizability: 11.088442 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%