2-(2,6-difluorophenyl)-2-(dimethylamino)acetic acid hydrochloride

• ChemBase ID: 242933
• Molecular Formular: C10H12ClF2NO2
• Molecular Mass: 251.6575864
• Monoisotopic Mass: 251.05246275
• SMILES: c1(C(C(=O)O)N(C)C)c(F)cccc1F.Cl
• Canonical SMILES: CN(C(c1c(F)cccc1F)C(=O)O)C.Cl
• InChI: InChI=1S/C10H11F2NO2.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: GEMSEDUCAACKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-2-(dimethylamino)acetic acid hydrochloride
• IUPAC Traditional name: (2,6-difluorophenyl)(dimethylamino)acetic acid hydrochloride
• Synonyms: 2-(2,6-difluorophenyl)-2-(dimethylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22578549
• PubChem SID: 164298843
• PubChem CID: 71757119

CALCULATED PROPERTIES

• Acid pKa: 0.8026749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8189505
• LogD (pH = 7.4): -1.0735483
• Log P: -0.8141535
• Molar Refractivity: 50.8634 cm^3
• Polarizability: 19.204992 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.287

Product Information

• Purity: 95%