ethyl 2-(2-chloropyridin-4-yl)acetate

• ChemBase ID: 246467
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(Cc1cc(ncc1)Cl)OCC
• Canonical SMILES: CCOC(=O)Cc1ccnc(c1)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)6-7-3-4-11-8(10)5-7/h3-5H,2,6H2,1H3
• InChIKey: MFDZGDBPQSJAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-chloropyridin-4-yl)acetate
• Synonyms: ethyl 2-(2-chloropyridin-4-yl)acetate

Database IDs

• PubChem SID: 164302377
• PubChem CID: 57709236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7202302
• LogD (pH = 7.4): 1.7202454
• Log P: 1.7202456
• Molar Refractivity: 50.5925 cm^3
• Polarizability: 19.528944 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%