3-amino-5-(pyridin-3-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 292311
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: Nc1cc(c[nH]c1=O)c1cccnc1
• Canonical SMILES: O=c1[nH]cc(cc1N)c1cccnc1
• InChI: InChI=1S/C10H9N3O/c11-9-4-8(6-13-10(9)14)7-2-1-3-12-5-7/h1-6H,11H2,(H,13,14)
• InChIKey: LHWAVCJDVQZDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(pyridin-3-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-5-(pyridin-3-yl)-1H-pyridin-2-one
• Synonyms: 5-Amino-[3,3'-bipyridin]-6(1H)-one

Database IDs

• CAS Number: 79611-44-2
• PubChem SID: 180677842
• PubChem CID: 119131

CALCULATED PROPERTIES

• Acid pKa: 11.001413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62020284
• LogD (pH = 7.4): -0.56970817
• Log P: -0.5689172
• Molar Refractivity: 53.8903 cm^3
• Polarizability: 19.840145 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%