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

• ChemBase ID: 17324
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(nc(n1)C(=O)O)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-4-3-5(2)12-8(9-4)10-6(11-12)7(13)14/h3H,1-2H3,(H,13,14)
• InChIKey: LIVBNPDDJKFYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842972-32-1; 87253-62-1
• MDL Number: MFCD00462463
• PubChem SID: 160980631
• PubChem CID: 676511

CALCULATED PROPERTIES

• Acid pKa: 2.74083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6825086
• LogD (pH = 7.4): -2.5375798
• Log P: 1.0177747
• Molar Refractivity: 60.2632 cm^3
• Polarizability: 17.514736 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Partition Coefficient: -0.845
• Hydrophobicity(logP): 1.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%