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

• ChemBase ID: 6386
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1cc(Cl)ccc1Nc1ncccc1C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
• InChIKey: YEXIXVLEDGNAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID

Database IDs

• PubChem SID: 162103401
• PubChem CID: 1432578

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8841004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5690866
• LogD (pH = 7.4): 1.2002578
• Log P: 2.8454742
• Molar Refractivity: 64.7618 cm^3
• Polarizability: 24.379095 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -3.63
• Solubility (Water): 5.88e-02 g/l

DETAILS

DrugBank - DB08784

Drug information: experimental