7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 228893
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n1c(nn2c1nccc2C)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(n1)nccc2C
• InChI: InChI=1S/C7H6N4O2/c1-4-2-3-8-7-9-5(6(12)13)10-11(4)7/h2-3H,1H3,(H,12,13)
• InChIKey: HIMHCANUPPOVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-Methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03478360
• PubChem SID: 164284803
• PubChem CID: 3697061

CALCULATED PROPERTIES

• Acid pKa: 2.7408288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8832319
• LogD (pH = 7.4): -2.738307
• Log P: 0.81704694
• Molar Refractivity: 55.6717 cm^3
• Polarizability: 15.772036 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%