2-[(2,4-dichlorophenyl)amino]propanoic acid

• ChemBase ID: 270621
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H9Cl2NO2/c1-5(9(13)14)12-8-3-2-6(10)4-7(8)11/h2-5,12H,1H3,(H,13,14)
• InChIKey: JNLZQDCKJDMRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)amino]propanoic acid
• Synonyms: 2-[(2,4-dichlorophenyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD16088434
• PubChem SID: 164326531
• PubChem CID: 13138171

CALCULATED PROPERTIES

• Acid pKa: 3.5046246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7170596
• LogD (pH = 7.4): -0.67031085
• Log P: 2.7008607
• Molar Refractivity: 56.4399 cm^3
• Polarizability: 21.351112 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.249

Product Information

• Purity: 95%