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

• ChemBase ID: 30029
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)O
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C7H6N4O3/c1-3-9-7-8-2-4(6(13)14)5(12)11(7)10-3/h2H,1H3,(H,13,14)(H,8,9,10)
• InChIKey: GRFFCRIIYZSEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842954-97-6
• MDL Number: MFCD00781860
• PubChem SID: 160993336
• PubChem CID: 3108028

CALCULATED PROPERTIES

• Acid pKa: 2.9822137
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9602405
• LogD (pH = 7.4): -3.0075164
• Log P: 0.5236406
• Molar Refractivity: 46.9197 cm^3
• Polarizability: 16.364914 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.35

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%