2-[(3-methoxyphenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 30322
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(C(=O)O)cccn1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-18-10-5-2-4-9(8-10)15-12-11(13(16)17)6-3-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
• InChIKey: MLISMYSIFNNHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-(3-Methoxy-phenylamino)-nicotinic acid; 2-((3-methoxyphenyl)amino)nicotinic acid

Database IDs

• MDL Number: MFCD03119355
• PubChem SID: 160993629
• PubChem CID: 649967

CALCULATED PROPERTIES

• Acid pKa: 1.8756208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8032916
• LogD (pH = 7.4): 0.43378592
• Log P: 2.0834153
• Molar Refractivity: 66.4202 cm^3
• Polarizability: 25.022865 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false