ethyl 4,6-dichloropyrimidine-5-carboxylate

• ChemBase ID: 70435
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: c1nc(c(c(n1)Cl)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-7(12)4-5(8)10-3-11-6(4)9/h3H,2H2,1H3
• InChIKey: JWBDDMCGDUJSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87600-72-4
• MDL Number: MFCD10698803
• PubChem SID: 162036153
• PubChem CID: 24820486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.058464
• LogD (pH = 7.4): 2.058464
• Log P: 2.058464
• Molar Refractivity: 51.2284 cm^3
• Polarizability: 18.925488 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%