2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-[4-nitro(2H4)phenyl](1-2H)propan-2-yl]acetamide

• ChemBase ID: 156980
• Molecular Formular: C11H12Cl2N2O5
• Molecular Mass: 323.12938
• Monoisotopic Mass: 322.01232685
• SMILES: c1cc(ccc1C([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
• Canonical SMILES: OC[C@H](C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9+/m1/s1
• InChIKey: WIIZWVCIJKGZOK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-[4-nitro(^2H₄)phenyl](1-^2H)propan-2-yl]acetamide
• IUPAC Traditional name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-[4-nitro(^2H₄)phenyl](1-^2H)propan-2-yl]acetamide
• Synonyms: DL-threo-2,2-Dichloro-N-[β-hydroxy-α-(hydroxymethyl)-β-(4-nitrophenyl-2,3,5,6-d4)ethyl-β-d]acetamide; DL-threo-Chloramphenicol-d5; D-苏-2,2-二氯-N-[β-羟基-α-(羟甲基)-β-(4-硝基苯基-2,3,5,6-d4)乙基-β-d]乙酰胺; DL-苏-氯霉素-d5

Database IDs

• MDL Number: MFCD00143944
• PubChem SID: 162251117
• PubChem CID: 71312380

CALCULATED PROPERTIES

• Acid pKa: 7.4943175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.87482697
• LogD (pH = 7.4): 0.66041094
• Log P: 0.8787035
• Molar Refractivity: 73.2007 cm^3
• Polarizability: 27.843563 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C11D5H7Cl2N2O5

DETAILS

Sigma Aldrich - 41724

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706024