methyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 257847
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n12c(nc(n1)C(=O)OC)nc(cc2Cl)C
• Canonical SMILES: COC(=O)c1nn2c(n1)nc(cc2Cl)C
• InChI: InChI=1S/C8H7ClN4O2/c1-4-3-5(9)13-8(10-4)11-6(12-13)7(14)15-2/h3H,1-2H3
• InChIKey: JSQDIFKDPYXCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: methyl 7-chloro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD09041949
• PubChem SID: 164313757
• PubChem CID: 13562758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1508051
• LogD (pH = 7.4): 1.1508052
• Log P: 1.1508052
• Molar Refractivity: 64.6885 cm^3
• Polarizability: 19.830479 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%