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7411-65-6 molecular structure
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2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide

ChemBase ID: 157384
Molecular Formular: C11H12Cl2N2O5
Molecular Mass: 323.12938
Monoisotopic Mass: 322.01232685
SMILES and InChIs

SMILES:
c1cc(cc(c1)[N+](=O)[O-])[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O
Canonical SMILES:
OC[C@H]([C@@H](c1cccc(c1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI:
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-2-1-3-7(4-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKey:
FTMJFHVKAXPFIY-RKDXNWHRSA-N

Cite this record

CBID:157384 http://www.chembase.cn/molecule-157384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide
IUPAC Traditional name
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide
Synonyms
[R-(R*,R*)]-2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(3-nitrophenyl)ethyl]acetamide
D-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-m-nitrophenethyl]acetamide
D-threo-(1R,2R)-1-m-Nitrophenyl-2-dichloroacetamido-1,3-propanediol
m-threo-Chloramphenicol
D-(-)-threo-2-Dichloroacetamido-1-(3-nitrophenyl)-1,3-propanediol
m-Chloramphenicol
D-(-)-苏-2-二氯乙酰胺基-1-(3-硝基苯基)-1,3-丙二醇
间氯霉素
CAS Number
7411-65-6
MDL Number
MFCD07370152
PubChem SID
162251521
24860765
PubChem CID
16212183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.494812  H Acceptors
H Donor LogD (pH = 5.5) 0.8748314 
LogD (pH = 7.4) 0.66058975  Log P 0.8787035 
Molar Refractivity 73.2007 cm3 Polarizability 27.81797 Å3
Polar Surface Area 115.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
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 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Description
threo-form expand Show data source
Empirical Formula (Hill Notation)
C11H12Cl2N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34005 external link
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
Toronto Research Chemicals - C325020 external link
The D-threo-stereoisomer of the m-nitro analog of (+/-)-Chloramphenicol.

REFERENCES

REFERENCES

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  • • Cammarata, A., et al.: J. Med. Chem., 10, 525 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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