ethyl 2-[(3,4-dichlorophenyl)formamido]-3-hydroxybutanoate

• ChemBase ID: 248343
• Molecular Formular: C13H15Cl2NO4
• Molecular Mass: 320.1685
• Monoisotopic Mass: 319.03781333
• SMILES: N(C(C(=O)OCC)C(O)C)C(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)C(C(O)C)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H15Cl2NO4/c1-3-20-13(19)11(7(2)17)16-12(18)8-4-5-9(14)10(15)6-8/h4-7,11,17H,3H2,1-2H3,(H,16,18)
• InChIKey: KTHVHNXFBZPUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3,4-dichlorophenyl)formamido]-3-hydroxybutanoate
• IUPAC Traditional name: ethyl 2-[(3,4-dichlorophenyl)formamido]-3-hydroxybutanoate
• Synonyms: ethyl 2-[(3,4-dichlorophenyl)formamido]-3-hydroxybutanoate

Database IDs

• PubChem SID: 164304253
• PubChem CID: 71758450

CALCULATED PROPERTIES

• Acid pKa: 14.202435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.174766
• LogD (pH = 7.4): 2.174766
• Log P: 2.174766
• Molar Refractivity: 75.7014 cm^3
• Polarizability: 29.533482 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%