(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate

• ChemBase ID: 158160
• Molecular Formular: C27H42Cl2N2O6
• Molecular Mass: 561.53818
• Monoisotopic Mass: 560.24199243
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1
• InChIKey: PXKHGMGELZGJQE-ILBGXUMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate
• IUPAC Traditional name: chloramphenicol palmitate
• Synonyms: Chloramphenicol palmitate; 氯霉素棕榈酸酯

Database IDs

• CAS Number: 530-43-8
• EC Number: 208-477-9
• MDL Number: MFCD00083597
• Beilstein Number: 2826438
• PubChem SID: 24869805; 162252296
• PubChem CID: 443382

CALCULATED PROPERTIES

• Acid pKa: 7.892009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.7982006
• LogD (pH = 7.4): 7.6941595
• Log P: 7.7997575
• Molar Refractivity: 146.7921 cm^3
• Polarizability: 57.187782 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RT4735000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C27H42Cl2N2O6

DETAILS

Sigma Aldrich - 46109

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706024
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC