methyl 6-(chloromethyl)pyrimidine-4-carboxylate

• ChemBase ID: 803760
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1c(ncnc1CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(CCl)ncn1
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)6-2-5(3-8)9-4-10-6/h2,4H,3H2,1H3
• InChIKey: QRQVMOIYKUNWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chloromethyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-(chloromethyl)pyrimidine-4-carboxylate
• Synonyms: METHYL 6-(CHLOROMETHYL)PYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9077765
• LogD (pH = 7.4): 0.9077767
• Log P: 0.9077767
• Molar Refractivity: 43.7203 cm^3
• Polarizability: 16.751833 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%