3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 237055
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n12c(nnc2ccc(c1)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(nn2)C1CC1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)7-3-4-8-11-12-9(6-1-2-6)13(8)5-7/h3-6H,1-2H2,(H,14,15)
• InChIKey: IQIUVUKBNCBABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16739325
• PubChem SID: 164292965
• PubChem CID: 62138653

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.5833584
• LogD (pH = 7.4): -2.9997935
• Log P: 0.037960045
• Molar Refractivity: 55.2487 cm^3
• Polarizability: 19.515923 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.623992
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%