2-[(2,4-dimethylphenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 251209
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(c(C(=O)O)cccn1)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-9-5-6-12(10(2)8-9)16-13-11(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: IHGRBDWEPCBBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethylphenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2,4-dimethylphenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2,4-dimethylphenyl)amino]nicotinic acid

Database IDs

• CAS Number: 17782-10-4
• MDL Number: MFCD03119354
• PubChem SID: 164307119
• PubChem CID: 1174126

CALCULATED PROPERTIES

• Acid pKa: 1.8945981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9962838
• LogD (pH = 7.4): 1.6259614
• Log P: 3.2722147
• Molar Refractivity: 70.0394 cm^3
• Polarizability: 26.015512 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.931

Product Information

• Purity: 95%