methyl 2-(chloromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 803750
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(cnc(nc1)CCl)C(=O)OC
• Canonical SMILES: ClCc1ncc(cn1)C(=O)OC
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)5-3-9-6(2-8)10-4-5/h3-4H,2H2,1H3
• InChIKey: QJRGBNBQIGARJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)pyrimidine-5-carboxylate
• Synonyms: METHYL 2-(CHLOROMETHYL)PYRIMIDINE-5-CARBOXYLATE

Database IDs

• CAS Number: 944901-35-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1873726
• LogD (pH = 7.4): 1.1873726
• Log P: 1.1873726
• Molar Refractivity: 44.1252 cm^3
• Polarizability: 16.74841 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%