ethyl 2,6-dichloropyrimidine-4-carboxylate

• ChemBase ID: 815456
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: c1c(nc(nc1Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-5(8)11-7(9)10-4/h3H,2H2,1H3
• InChIKey: YPXGMTVJJQHIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dichloropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2,6-dichloropyrimidine-4-carboxylate
• Synonyms: ethyl 2,6-dichloropyrimidine-4-carboxylate

Database IDs

• CAS Number: 18127-43-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3286428
• LogD (pH = 7.4): 2.3286428
• Log P: 2.3286428
• Molar Refractivity: 50.4889 cm^3
• Polarizability: 18.954475 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%