3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid

• ChemBase ID: 272425
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n12c(=O)n(nc1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C9H9N3O3/c13-8(14)4-6-12-9(15)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2,(H,13,14)
• InChIKey: DXVGDKXFBVHCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid
• Synonyms: 3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD01761178
• PubChem SID: 164328335
• PubChem CID: 198292

CALCULATED PROPERTIES

• Acid pKa: 4.1111946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9770998
• LogD (pH = 7.4): -2.6659048
• Log P: 0.4259639
• Molar Refractivity: 52.4257 cm^3
• Polarizability: 19.074728 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%