3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 261690
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: n12c(nnc1CCC(C2)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)C1CCc2n(C1)c(nn2)C1CC1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)7-3-4-8-11-12-9(6-1-2-6)13(8)5-7/h6-7H,1-5H2,(H,14,15)
• InChIKey: PSYDFVKXSKPQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD14705570
• PubChem SID: 164317600
• PubChem CID: 47002147

CALCULATED PROPERTIES

• Acid pKa: 3.9623506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3797494
• LogD (pH = 7.4): -3.0016484
• Log P: 0.020677561
• Molar Refractivity: 53.9885 cm^3
• Polarizability: 20.049795 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%