ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

• ChemBase ID: 287636
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: Clc1cc(nc2nncn12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)n2c(n1)nnc2
• InChI: InChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)13-4-10-12-8(13)11-5/h3-4H,2H2,1H3
• InChIKey: WHOZJESYNNZNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
• Synonyms: Ethyl 5-chloro[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

Database IDs

• CAS Number: 99951-90-3
• MDL Number: MFCD11518978
• PubChem SID: 180673167
• PubChem CID: 14850451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28800955
• LogD (pH = 7.4): -0.28796673
• Log P: -0.2879662
• Molar Refractivity: 56.2136 cm^3
• Polarizability: 19.899946 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%