2-(6-chloro-3-methylpyridin-2-yl)acetic acid

• ChemBase ID: 247563
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(CC(=O)O)c(ccc1Cl)C
• Canonical SMILES: Cc1ccc(nc1CC(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-2-3-7(9)10-6(5)4-8(11)12/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: LFEYKSRXGZULQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-methylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (6-chloro-3-methylpyridin-2-yl)acetic acid
• Synonyms: 2-(6-chloro-3-methylpyridin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD18415820
• PubChem SID: 164303473
• PubChem CID: 71758252

CALCULATED PROPERTIES

• Acid pKa: 3.4228141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.046461884
• LogD (pH = 7.4): -1.2814702
• Log P: 2.1168153
• Molar Refractivity: 45.744 cm^3
• Polarizability: 17.387178 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%