5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase ID: 115428
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c1(c2oc(nn2)C(=O)O)c(=O)n(ccc1)C
• Canonical SMILES: Cn1cccc(c1=O)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C9H7N3O4/c1-12-4-2-3-5(8(12)13)6-10-11-7(16-6)9(14)15/h2-4H,1H3,(H,14,15)
• InChIKey: BWJAWRIRKPLWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(1-methyl-2-oxopyridin-3-yl)-1,3,4-oxadiazole-2-carboxylic acid
• Synonyms: 5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1,3,4-oxadiazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16652891
• PubChem SID: 162100286
• PubChem CID: 33677252

CALCULATED PROPERTIES

• Acid pKa: 2.5629597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5359514
• LogD (pH = 7.4): -4.205856
• Log P: -0.6972618
• Molar Refractivity: 54.5303 cm^3
• Polarizability: 19.127201 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.474

Product Information

• Purity: 95+%