7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 122942
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1(c(n2c(ncn2)nc1)C)C(=O)O
• Canonical SMILES: Cc1c(cnc2n1ncn2)C(=O)O
• InChI: InChI=1S/C7H6N4O2/c1-4-5(6(12)13)2-8-7-9-3-10-11(4)7/h2-3H,1H3,(H,12,13)
• InChIKey: FWOKDIPFAIFLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid; 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09439035
• PubChem SID: 162217295
• PubChem CID: 16653114

CALCULATED PROPERTIES

• Acid pKa: 3.4804232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9408618
• LogD (pH = 7.4): -3.3114643
• Log P: 0.06969682
• Molar Refractivity: 56.0108 cm^3
• Polarizability: 15.760839 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%