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

• ChemBase ID: 263333
• Molecular Formular: C12H8Cl2N2O2
• Molecular Mass: 283.11012
• Monoisotopic Mass: 281.99628287
• SMILES: c1(c(C(=O)O)cccn1)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1cccnc1Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H8Cl2N2O2/c13-9-4-3-7(6-10(9)14)16-11-8(12(17)18)2-1-5-15-11/h1-6H,(H,15,16)(H,17,18)
• InChIKey: FJBJORSODLVTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522108
• PubChem SID: 164319243
• PubChem CID: 12627624

CALCULATED PROPERTIES

• Acid pKa: 1.8782278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1703956
• LogD (pH = 7.4): 1.8013719
• Log P: 3.4488614
• Molar Refractivity: 69.5666 cm^3
• Polarizability: 26.337963 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.289

Product Information

• Purity: 95%