4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid

• ChemBase ID: 278600
• Molecular Formular: C16H15Cl2NO2
• Molecular Mass: 324.2018
• Monoisotopic Mass: 323.04798409
• SMILES: c1(C(Nc2c(cc(C(=O)O)cc2)C)C)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(Nc1ccc(cc1C)C(=O)O)C)Cl
• InChI: InChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
• InChIKey: CRXPUBPTCBZHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid
• IUPAC Traditional name: 4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid
• Synonyms: 4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD13783733
• PubChem SID: 164334510
• PubChem CID: 43736066

CALCULATED PROPERTIES

• Acid pKa: 4.727236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1184196
• LogD (pH = 7.4): 2.3420196
• Log P: 4.9661655
• Molar Refractivity: 87.1902 cm^3
• Polarizability: 32.5878 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.412

Product Information

• Purity: 95%