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

• ChemBase ID: 253642
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n12c(=O)n(nc1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O3/c12-7(13)5-11-8(14)10-4-2-1-3-6(10)9-11/h1-4H,5H2,(H,12,13)
• InChIKey: XJKVVRVSPXRKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09396709
• PubChem SID: 164309552
• PubChem CID: 22110104

CALCULATED PROPERTIES

• Acid pKa: 3.5652387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7399232
• LogD (pH = 7.4): -3.1659052
• Log P: 0.18895118
• Molar Refractivity: 47.7263 cm^3
• Polarizability: 17.259039 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%