5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 268294
• Molecular Formular: C12H7ClF2N2O2
• Molecular Mass: 284.6459864
• Monoisotopic Mass: 284.01641159
• SMILES: c1(C(=O)O)cc(c(nc1)Nc1cc(c(cc1)F)F)Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C12H7ClF2N2O2/c13-8-3-6(12(18)19)5-16-11(8)17-7-1-2-9(14)10(15)4-7/h1-5H,(H,16,17)(H,18,19)
• InChIKey: YDHNKRSPVDBTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12622005
• PubChem SID: 164324204
• PubChem CID: 28400611

CALCULATED PROPERTIES

• Acid pKa: 3.8089535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6200864
• LogD (pH = 7.4): 0.06788838
• Log P: 3.3369882
• Molar Refractivity: 65.1946 cm^3
• Polarizability: 23.980518 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%