2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid

• ChemBase ID: 270066
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)Cl)(C(=O)O)C)C
• InChI: InChI=1S/C11H14ClNO2/c1-11(10(14)15,13(2)3)8-4-6-9(12)7-5-8/h4-7H,1-3H3,(H,14,15)
• InChIKey: CYKHMICFOPJKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
• Synonyms: 2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid

Database IDs

• MDL Number: MFCD05230699
• PubChem SID: 164325976
• PubChem CID: 43803100

CALCULATED PROPERTIES

• Acid pKa: 1.2151767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08894092
• LogD (pH = 7.4): -0.09173486
• Log P: -0.088956766
• Molar Refractivity: 59.9487 cm^3
• Polarizability: 23.44466 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%