4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate

• ChemBase ID: 290091
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: O=C(c1nc(Cl)ncc1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)c1nc(Cl)ncc1C(=O)OCC
• InChI: InChI=1S/C10H11ClN2O4/c1-3-16-8(14)6-5-12-10(11)13-7(6)9(15)17-4-2/h5H,3-4H2,1-2H3
• InChIKey: VHQAZEHEYSOONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate
• Synonyms: Diethyl 2-chloropyrimidine-4,5-dicarboxylate

Database IDs

• CAS Number: 90794-84-6
• MDL Number: MFCD16659907
• PubChem SID: 180675622
• PubChem CID: 21220647

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8647059
• LogD (pH = 7.4): 1.8647059
• Log P: 1.8647059
• Molar Refractivity: 61.3967 cm^3
• Polarizability: 23.272535 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%