sodium 4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate

• ChemBase ID: 106131
• Molecular Formular: C15H15Cl2N2NaO8
• Molecular Mass: 445.18397
• Monoisotopic Mass: 444.01031509
• SMILES: [Na+].OC(C(COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+]
• InChI: InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-1
• InChIKey: RPLOPBHEZLFENN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate
• IUPAC Traditional name: potassium 4-[2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate
• Synonyms: CHLORAMPHENICOL SODIUM SUCCINATE

Database IDs

• CAS Number: 982-57-0
• EC Number: 213-568-1
• PubChem SID: 162087194
• PubChem CID: 13794

CALCULATED PROPERTIES

• Acid pKa: 3.6750705
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6805518
• LogD (pH = 7.4): -2.3224185
• Log P: 1.1446916
• Molar Refractivity: 104.082596 cm^3
• Polarizability: 35.889847 Å^3
• Polar Surface Area: 161.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AB6905000

DETAILS

MP Biomedicals - 02199344

White or yellowish white powder. This is reproductively active.