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138125-71-0 molecular structure
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2,2-dichloro-N-[(1S,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide

ChemBase ID: 164051
Molecular Formular: C11H12Cl2N2O5
Molecular Mass: 323.12938
Monoisotopic Mass: 322.01232685
SMILES and InChIs

SMILES:
c1cc(cc(c1)[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[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-BDAKNGLRSA-N

Cite this record

CBID:164051 http://www.chembase.cn/molecule-164051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloro-N-[(1S,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide
IUPAC Traditional name
2,2-dichloro-N-[(1S,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide
Synonyms
(R*,S*)-2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(3-nitrophenyl)ethyl]acetamide
m-erythro-Chloramphenicol
CAS Number
138125-71-0
PubChem SID
162258186
PubChem CID
71314669

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C325010 external link Add to cart
PubChem 71314669 external link
Data Source Data ID Price
TRC
C325010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314669 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)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C325010 external link
The D-erythro-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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