3-(2,3-dichlorophenyl)-2-acetamidopropanoic acid

• ChemBase ID: 801404
• Molecular Formular: C11H11Cl2NO3
• Molecular Mass: 276.11594
• Monoisotopic Mass: 275.01159858
• SMILES: C(=O)(C(Cc1c(c(ccc1)Cl)Cl)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H11Cl2NO3/c1-6(15)14-9(11(16)17)5-7-3-2-4-8(12)10(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: XIVYJALVKRRMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorophenyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-(2,3-dichlorophenyl)-2-acetamidopropanoic acid
• Synonyms: 2-(ACETYLAMINO)-3-(2,3-DICHLOROPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3445761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.035923697
• LogD (pH = 7.4): -1.3117174
• Log P: 2.104551
• Molar Refractivity: 64.1697 cm^3
• Polarizability: 25.170406 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%