ethyl 4-chloropyrimidine-2-carboxylate

• ChemBase ID: 802007
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1c(nc(nc1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nccc(n1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3
• InChIKey: BPEDRZJHMPCNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloropyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloropyrimidine-2-carboxylate
• Synonyms: ETHYL 4-CHLOROPYRIMIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 944906-70-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6039491
• LogD (pH = 7.4): 1.6039492
• Log P: 1.6039492
• Molar Refractivity: 45.0232 cm^3
• Polarizability: 16.868774 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%