2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetic acid hydrochloride

• ChemBase ID: 277053
• Molecular Formular: C10H12Cl2FNO2
• Molecular Mass: 268.1121832
• Monoisotopic Mass: 267.02291221
• SMILES: c1(C(C(=O)O)N(C)C)c(F)cccc1Cl.Cl
• Canonical SMILES: CN(C(c1c(F)cccc1Cl)C(=O)O)C.Cl
• InChI: InChI=1S/C10H11ClFNO2.ClH/c1-13(2)9(10(14)15)8-6(11)4-3-5-7(8)12;/h3-5,9H,1-2H3,(H,14,15);1H
• InChIKey: GZKWQFKHEMOFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetic acid hydrochloride
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)(dimethylamino)acetic acid hydrochloride
• Synonyms: 2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD19686302
• PubChem SID: 164332963
• PubChem CID: 54594469

CALCULATED PROPERTIES

• Acid pKa: 0.83205074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35427693
• LogD (pH = 7.4): -0.6255923
• Log P: -0.3489754
• Molar Refractivity: 55.4518 cm^3
• Polarizability: 21.372158 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.283

Product Information

• Purity: 95%