methyl 4,6-dichloropyrimidine-5-carboxylate

• ChemBase ID: 237754
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1(c(ncnc1Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-6(11)3-4(7)9-2-10-5(3)8/h2H,1H3
• InChIKey: XPIOIPGYUJMJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloropyrimidine-5-carboxylate
• Synonyms: methyl 4,6-dichloropyrimidine-5-carboxylate

Database IDs

• CAS Number: 87600-71-3
• MDL Number: MFCD10698883
• PubChem SID: 164293664
• PubChem CID: 24820741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7016561
• LogD (pH = 7.4): 1.7016561
• Log P: 1.7016561
• Molar Refractivity: 46.4798 cm^3
• Polarizability: 17.119982 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%; 95+%