2-methyl-3-(pyridin-2-yl)benzoic acid

• ChemBase ID: 243298
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(C(=O)O)cccc1c1ncccc1)C
• Canonical SMILES: OC(=O)c1cccc(c1C)c1ccccn1
• InChI: InChI=1S/C13H11NO2/c1-9-10(12-7-2-3-8-14-12)5-4-6-11(9)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: JMXMNHHISPYCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-methyl-3-(pyridin-2-yl)benzoic acid
• Synonyms: 2-methyl-3-(pyridin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD21252595
• PubChem SID: 164299208
• PubChem CID: 65544737

CALCULATED PROPERTIES

• Acid pKa: 3.6174474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3094336
• LogD (pH = 7.4): -0.26715446
• Log P: 2.2258334
• Molar Refractivity: 60.9627 cm^3
• Polarizability: 24.481527 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%