2-(3,5-dichlorophenyl)-2-(diethylamino)acetic acid

• ChemBase ID: 239326
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: c1(C(C(=O)O)N(CC)CC)cc(cc(c1)Cl)Cl
• Canonical SMILES: CCN(C(c1cc(Cl)cc(c1)Cl)C(=O)O)CC
• InChI: InChI=1S/C12H15Cl2NO2/c1-3-15(4-2)11(12(16)17)8-5-9(13)7-10(14)6-8/h5-7,11H,3-4H2,1-2H3,(H,16,17)
• InChIKey: YKHFLQBWVXGMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-(diethylamino)acetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)(diethylamino)acetic acid
• Synonyms: 2-(3,5-dichlorophenyl)-2-(diethylamino)acetic acid

Database IDs

• MDL Number: MFCD12517066
• PubChem SID: 164295236
• PubChem CID: 54919956

CALCULATED PROPERTIES

• Acid pKa: 1.0311884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7958224
• LogD (pH = 7.4): 0.79261196
• Log P: 0.7958241
• Molar Refractivity: 69.5374 cm^3
• Polarizability: 27.193676 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%