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23214-93-9 molecular structure
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(1S,2R)-2-(2,2-dichloroacetamido)-3-hydroxy-1-(4-nitrophenyl)propyl acetate

ChemBase ID: 164057
Molecular Formular: C13H14Cl2N2O6
Molecular Mass: 365.16606
Monoisotopic Mass: 364.02289154
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)OC(=O)C)[N+](=O)[O-]
Canonical SMILES:
OC[C@H]([C@H](c1ccc(cc1)[N+](=O)[O-])OC(=O)C)NC(=O)C(Cl)Cl
InChI:
InChI=1S/C13H14Cl2N2O6/c1-7(19)23-11(10(6-18)16-13(20)12(14)15)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,18H,6H2,1H3,(H,16,20)/t10-,11+/m1/s1
InChIKey:
WEYAPUCXWINQDH-MNOVXSKESA-N

Cite this record

CBID:164057 http://www.chembase.cn/molecule-164057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-(2,2-dichloroacetamido)-3-hydroxy-1-(4-nitrophenyl)propyl acetate
IUPAC Traditional name
(1S,2R)-2-(2,2-dichloroacetamido)-3-hydroxy-1-(4-nitrophenyl)propyl acetate
Synonyms
N-[(1R,2R)-2-(Acetyloxy)-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide
1-Acetoxychloramphenicol
1-Acetylchloramphenicol
1-O-Acetylchloramphenicol
Chloramphenicol 1-Acetate
Chloramphenicol 1'-Acetate
Chloramphenicol 1-Acetate
CAS Number
23214-93-9
PubChem SID
162258192
PubChem CID
71314672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C325090 external link Add to cart
PubChem 71314672 external link
Data Source Data ID Price
TRC
C325090 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.586428  H Acceptors
H Donor LogD (pH = 5.5) 1.3166898 
LogD (pH = 7.4) 1.1331861  Log P 1.3198289 
Molar Refractivity 82.3522 cm3 Polarizability 31.6734 Å3
Polar Surface Area 121.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C325090 external link
Found in the metabolic decomposition of Chloramphenicol by Alcaligenes faecalis. A Chloramphenicol (C325030) derivative.

REFERENCES

REFERENCES

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  • • Obojska, K. et al.: Microbiologia Generalis 3, 63 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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