ethyl 6-chloropyrimidine-4-carboxylate

• ChemBase ID: 798849
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1c(ncnc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)ncn1
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-6(8)10-4-9-5/h3-4H,2H2,1H3
• InChIKey: DSNWMSGZYSQPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-chloropyrimidine-4-carboxylate
• Synonyms: ethyl 6-chloropyrimidine-4-carboxylate

Database IDs

• CAS Number: 51940-63-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4200925
• LogD (pH = 7.4): 1.4200926
• Log P: 1.4200926
• Molar Refractivity: 44.9903 cm^3
• Polarizability: 16.864124 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%