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

• ChemBase ID: 239198
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: c1(C(C(=O)O)N(C)C)cc(cc(c1)Cl)Cl
• Canonical SMILES: CN(C(c1cc(Cl)cc(c1)Cl)C(=O)O)C
• InChI: InChI=1S/C10H11Cl2NO2/c1-13(2)9(10(14)15)6-3-7(11)5-8(12)4-6/h3-5,9H,1-2H3,(H,14,15)
• InChIKey: FBZPIHFBJZHLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12149928
• PubChem SID: 164295108
• PubChem CID: 60790422

CALCULATED PROPERTIES

• Acid pKa: 0.776032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.082541764
• LogD (pH = 7.4): 0.071155995
• Log P: 0.08262819
• Molar Refractivity: 60.0402 cm^3
• Polarizability: 23.537579 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%