3,4-diamino-1,2-dihydropyridin-2-one

• ChemBase ID: 77784
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: [nH]1ccc(c(c1=O)N)N
• Canonical SMILES: Nc1c(N)cc[nH]c1=O
• InChI: InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)
• InChIKey: BHTKBUHNIZPKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3,4-diamino-1H-pyridin-2-one
• Synonyms: 3,4-Diamino-1H-pyridin-2-one

Database IDs

• CAS Number: 33631-02-6
• PubChem SID: 162042651
• PubChem CID: 23423669

CALCULATED PROPERTIES

• Acid pKa: 11.05452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9033608
• LogD (pH = 7.4): -1.9034233
• Log P: -1.9033378
• Molar Refractivity: 35.22 cm^3
• Polarizability: 12.244715 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant