2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid; diethylamine

• ChemBase ID: 312788
• Molecular Formular: C18H22Cl2N2O2
• Molecular Mass: 369.28548
• Monoisotopic Mass: 368.10583331
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)O)Cl.N(CC)CC
• Canonical SMILES: OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.CCNCC
• InChI: InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3
• InChIKey: ZQVZPANTCLRASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid; diethylamine
• IUPAC Traditional name: diclofenac; diethylamine
• Synonyms: Diclofenac Diethylamine

Database IDs

• CAS Number: 78213-16-8

CALCULATED PROPERTIES

• Acid pKa: 3.995652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7453504
• LogD (pH = 7.4): 1.0974493
• Log P: 4.2590094
• Molar Refractivity: 75.4614 cm^3
• Polarizability: 29.034273 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Diethylamine