2-{2-[(2,4-dichlorophenyl)formamido]acetamido}acetic acid

• ChemBase ID: 231732
• Molecular Formular: C11H10Cl2N2O4
• Molecular Mass: 305.1141
• Monoisotopic Mass: 304.00176217
• SMILES: c1(C(=O)NCC(=O)NCC(=O)O)c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H10Cl2N2O4/c12-6-1-2-7(8(13)3-6)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: XRFGACMIQVNXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dichlorophenyl)formamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2,4-dichlorophenyl)formamido]acetamido}acetic acid
• Synonyms: [2-(2,4-Dichloro-benzoylamino)-acetylamino]-acetic acid

Database IDs

• MDL Number: MFCD00761590
• PubChem SID: 164287642
• PubChem CID: 1922238

CALCULATED PROPERTIES

• Acid pKa: 3.0639176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7756369
• LogD (pH = 7.4): -2.8381388
• Log P: 0.62835157
• Molar Refractivity: 68.5308 cm^3
• Polarizability: 26.297218 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%