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

• ChemBase ID: 241646
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(c(CC(=O)O)ccc1Cl)C
• Canonical SMILES: OC(=O)Cc1ccc(nc1C)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-6(4-8(11)12)2-3-7(9)10-5/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: LDTGOJBKHDOHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09925308
• PubChem SID: 164297556
• PubChem CID: 55268129

CALCULATED PROPERTIES

• Acid pKa: 3.4655423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7063734
• LogD (pH = 7.4): -2.0451522
• Log P: 1.1765909
• Molar Refractivity: 45.6663 cm^3
• Polarizability: 17.389563 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%