ethyl 2-(chloromethyl)pyrimidine-4-carboxylate

• ChemBase ID: 803881
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1c(nc(nc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(n1)CCl
• InChI: InChI=1S/C8H9ClN2O2/c1-2-13-8(12)6-3-4-10-7(5-9)11-6/h3-4H,2,5H2,1H3
• InChIKey: BWWVNTAOLMMBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)pyrimidine-4-carboxylate
• Synonyms: ETHYL 2-(CHLOROMETHYL)PYRIMIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 944899-56-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5242696
• LogD (pH = 7.4): 1.5242698
• Log P: 1.5242698
• Molar Refractivity: 48.5018 cm^3
• Polarizability: 18.571226 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%