ethyl 7-chloro-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate

• ChemBase ID: 285882
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: c1(nc2n(n1)cnc(c2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn2c(n1)cc(nc2)Cl
• InChI: InChI=1S/C8H7ClN4O2/c1-2-15-8(14)7-11-6-3-5(9)10-4-13(6)12-7/h3-4H,2H2,1H3
• InChIKey: WPEIJLMEJOGKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11045729
• PubChem SID: 180671413
• PubChem CID: 73994780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6333292
• LogD (pH = 7.4): 1.6333295
• Log P: 1.6333295
• Molar Refractivity: 65.2486 cm^3
• Polarizability: 19.915743 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.189

Product Information

• Purity: 95%