2-(3-chlorophenyl)-2-(dimethylamino)acetic acid hydrochloride

• ChemBase ID: 271910
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: c1(C(C(=O)O)N(C)C)cc(Cl)ccc1.Cl
• Canonical SMILES: CN(C(c1cccc(c1)Cl)C(=O)O)C.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-12(2)9(10(13)14)7-4-3-5-8(11)6-7;/h3-6,9H,1-2H3,(H,13,14);1H
• InChIKey: WNDNOCYAFWOKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-(dimethylamino)acetic acid hydrochloride
• IUPAC Traditional name: (3-chlorophenyl)(dimethylamino)acetic acid hydrochloride
• Synonyms: 2-(3-chlorophenyl)-2-(dimethylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18089456
• PubChem SID: 164327820
• PubChem CID: 50988471

CALCULATED PROPERTIES

• Acid pKa: 1.1345975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5212198
• LogD (pH = 7.4): -0.5273993
• Log P: -0.52119887
• Molar Refractivity: 55.2354 cm^3
• Polarizability: 21.611479 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%