2-(2-chlorophenyl)-2-(dimethylamino)acetic acid

• ChemBase ID: 240091
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(C(C(=O)O)N(C)C)c(Cl)cccc1
• Canonical SMILES: CN(C(c1ccccc1Cl)C(=O)O)C
• InChI: InChI=1S/C10H12ClNO2/c1-12(2)9(10(13)14)7-5-3-4-6-8(7)11/h3-6,9H,1-2H3,(H,13,14)
• InChIKey: LIXFURHZDYVNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(dimethylamino)acetic acid
• IUPAC Traditional name: (2-chlorophenyl)(dimethylamino)acetic acid
• Synonyms: 2-(2-chlorophenyl)-2-(dimethylamino)acetic acid

Database IDs

• MDL Number: MFCD09880585
• PubChem SID: 164296001
• PubChem CID: 24258980

CALCULATED PROPERTIES

• Acid pKa: 1.1896737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51284564
• LogD (pH = 7.4): -0.56610054
• Log P: -0.5123773
• Molar Refractivity: 55.2354 cm^3
• Polarizability: 21.616669 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%