methyl 2-(6-chloropyridin-3-yl)acetate

• ChemBase ID: 246780
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(Cl)ccc(CC(=O)OC)c1
• Canonical SMILES: COC(=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)4-6-2-3-7(9)10-5-6/h2-3,5H,4H2,1H3
• InChIKey: NYAZLFKSCFNMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-chloropyridin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(6-chloropyridin-3-yl)acetate
• Synonyms: methyl 2-(6-chloropyridin-3-yl)acetate

Database IDs

• MDL Number: MFCD15526721
• PubChem SID: 164302690
• PubChem CID: 53419528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3634278
• LogD (pH = 7.4): 1.3634374
• Log P: 1.3634375
• Molar Refractivity: 45.8439 cm^3
• Polarizability: 17.70092 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%