methyl 2-(4,6-dichloropyrimidin-5-yl)acetate

• ChemBase ID: 282730
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: c1(c(ncnc1Cl)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-13-5(12)2-4-6(8)10-3-11-7(4)9/h3H,2H2,1H3
• InChIKey: ORHWGOUAAWDYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,6-dichloropyrimidin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(4,6-dichloropyrimidin-5-yl)acetate
• Synonyms: methyl 2-(4,6-dichloropyrimidin-5-yl)acetate

Database IDs

• CAS Number: 171096-33-6
• MDL Number: MFCD20526414
• PubChem SID: 180668261
• PubChem CID: 54165419

CALCULATED PROPERTIES

• Acid pKa: 17.925001
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4818214
• LogD (pH = 7.4): 1.4818215
• Log P: 1.4818215
• Molar Refractivity: 50.5312 cm^3
• Polarizability: 18.912817 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%; 95+%