ethyl 2-(chloromethyl)-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 801995
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(c(nc(nc1)CCl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)CCl
• InChI: InChI=1S/C9H11ClN2O2/c1-3-14-9(13)7-5-11-8(4-10)12-6(7)2/h5H,3-4H2,1-2H3
• InChIKey: PTHZJIMXQNWQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-4-methylpyrimidine-5-carboxylate
• Synonyms: ETHYL 2-(CHLOROMETHYL)-4-METHYLPYRIMIDINE-5-CARBOXYLATE

Database IDs

• CAS Number: 944899-83-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7378834
• LogD (pH = 7.4): 1.7378845
• Log P: 1.7378845
• Molar Refractivity: 53.4653 cm^3
• Polarizability: 20.315672 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%