2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-[4-nitro(1,2,3,4,5,6-13C6)phenyl](1,2,3-13C3)propan-2-yl](1,2-13C2)acetamide

• ChemBase ID: 157658
• Molecular Formular: C11H12Cl2N2O5
• Molecular Mass: 334.04858322
• Monoisotopic Mass: 333.04923007
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1[13C@@H]([13C@H]([13CH2]O)N[13C](=O)[13CH](Cl)Cl)O)[N+](=O)[O-]
• Canonical SMILES: O[13CH2][13C@@H]([13C@H]([13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-])O)N[13C](=O)[13CH](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-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
• InChIKey: WIIZWVCIJKGZOK-GTEUSBHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-[4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propan-2-yl](1,2-^1^3C₂)acetamide
• IUPAC Traditional name: 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-[4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propan-2-yl](1,2-^1^3C₂)acetamide
• Synonyms: D-threo-2,2-Dichloro-N-[β-hydroxyα-(hydroxymethyl)-β-(4-nitrophenyl)ethyl]acetamide-13C11 solution; Chloramphenicol-13C11 solution

Database IDs

• EC Number: 200-835-2
• PubChem SID: 162251795
• PubChem CID: 71312579

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: 27.817905 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H350
• GHS Precautionary statements: P201-P210-P280-P305 + P351 + P338-P308 + P313
• Storage Temperature: -20°C

Product Information

• Concentration: 25 μg/mL in acetonitrile
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C11H12Cl2N2O5

DETAILS

Sigma Aldrich - 32488

General description
Certan Vial
Legal Information
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