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

• ChemBase ID: 258596
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(ccc(CC(=O)O)c1)C
• Canonical SMILES: OC(=O)Cc1ccc(nc1)C
• InChI: InChI=1S/C8H9NO2/c1-6-2-3-7(5-9-6)4-8(10)11/h2-3,5H,4H2,1H3,(H,10,11)
• InChIKey: DWTRPWLHNATUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19733-96-1
• MDL Number: MFCD00190601
• PubChem SID: 164314506
• PubChem CID: 22507698

CALCULATED PROPERTIES

• Acid pKa: 3.8603387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0941548
• LogD (pH = 7.4): -2.4753585
• Log P: -0.9520896
• Molar Refractivity: 39.8002 cm^3
• Polarizability: 15.401752 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%; 95+%; 98%