ethyl 2-(4,6-dichloropyrimidin-2-yl)acetate

• ChemBase ID: 288644
• Molecular Formular: C8H8Cl2N2O2
• Molecular Mass: 235.06732
• Monoisotopic Mass: 233.99628287
• SMILES: CCOC(=O)Cc1nc(Cl)cc(Cl)n1
• Canonical SMILES: CCOC(=O)Cc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C8H8Cl2N2O2/c1-2-14-8(13)4-7-11-5(9)3-6(10)12-7/h3H,2,4H2,1H3
• InChIKey: BVWJBJVHLJIVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4,6-dichloropyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(4,6-dichloropyrimidin-2-yl)acetate
• Synonyms: Ethyl 2-(4,6-dichloropyrimidin-2-yl)acetate

Database IDs

• CAS Number: 63155-10-2
• MDL Number: MFCD18633154
• PubChem SID: 180674175
• PubChem CID: 12367104

CALCULATED PROPERTIES

• Acid pKa: 19.251268
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.538025
• LogD (pH = 7.4): 2.538025
• Log P: 2.538025
• Molar Refractivity: 54.9407 cm^3
• Polarizability: 20.719345 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%