ethyl 2-(2-chloropyrimidin-5-yl)acetate

• ChemBase ID: 246541
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(ncc(CC(=O)OCC)cn1)Cl
• Canonical SMILES: CCOC(=O)Cc1cnc(nc1)Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-2-13-7(12)3-6-4-10-8(9)11-5-6/h4-5H,2-3H2,1H3
• InChIKey: RTSBRQPXTQXJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-chloropyrimidin-5-yl)acetate
• Synonyms: ethyl 2-(2-chloropyrimidin-5-yl)acetate

Database IDs

• MDL Number: MFCD18416528
• PubChem SID: 164302451
• PubChem CID: 57443497

CALCULATED PROPERTIES

• Acid pKa: 19.958216
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.098736
• LogD (pH = 7.4): 1.098736
• Log P: 1.098736
• Molar Refractivity: 49.0462 cm^3
• Polarizability: 18.752645 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%