3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid

• ChemBase ID: 283560
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n1c2n(nc1CCC(=O)O)cccn2
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nccc2
• InChI: InChI=1S/C8H8N4O2/c13-7(14)3-2-6-10-8-9-4-1-5-12(8)11-6/h1,4-5H,2-3H2,(H,13,14)
• InChIKey: TXQZVOROAGZEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• Synonyms: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD10001589
• PubChem SID: 180669091
• PubChem CID: 25248712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2836679
• LogD (pH = 7.4): -2.7143962
• Log P: 0.6997875
• Molar Refractivity: 59.1226 cm^3
• Polarizability: 17.665586 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5103247

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.115

Product Information

• Purity: 95%