2-(5-chloro-4-methylpyridin-2-yl)acetic acid

• ChemBase ID: 807331
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(C(=O)O)c1ncc(c(c1)C)Cl
• Canonical SMILES: Cc1cc(CC(=O)O)ncc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-2-6(3-8(11)12)10-4-7(5)9/h2,4H,3H2,1H3,(H,11,12)
• InChIKey: ZLXPKDQNWVGMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-4-methylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-chloro-4-methylpyridin-2-yl)acetic acid
• Synonyms: (5-CHLORO-4-METHYL-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 886365-20-4

CALCULATED PROPERTIES

• Acid pKa: 2.9159493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17387098
• LogD (pH = 7.4): -1.4998852
• Log P: 1.1712577
• Molar Refractivity: 44.6827 cm^3
• Polarizability: 17.34367 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%