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864529-27-1 molecular structure
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(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate

ChemBase ID: 164058
Molecular Formular: C19H28Cl2N2O6Si
Molecular Mass: 479.42692
Monoisotopic Mass: 478.10936852
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H]([C@@H](CO[Si](C(C)(C)C)(C)C)NC(=O)C(Cl)Cl)OC(=O)C)[N+](=O)[O-]
Canonical SMILES:
ClC(C(=O)N[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])OC(=O)C)CO[Si](C(C)(C)C)(C)C)Cl
InChI:
InChI=1S/C19H28Cl2N2O6Si/c1-12(24)29-16(13-7-9-14(10-8-13)23(26)27)15(22-18(25)17(20)21)11-28-30(5,6)19(2,3)4/h7-10,15-17H,11H2,1-6H3,(H,22,25)/t15-,16+/m1/s1
InChIKey:
CFLYOAVJFORAKJ-CVEARBPZSA-N

Cite this record

CBID:164058 http://www.chembase.cn/molecule-164058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
IUPAC Traditional name
(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
Synonyms
N-[(1R,2R)-2-(Acetyloxy)-1-(O-tert-butyldimethylsilyl)methyl-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide
N-[(1R,2R)-2-(Acetyloxy)-1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide.
Chloramphenicol 2-(O-tert-Butyldimethylsilyl)methyl 1-Acetate
CAS Number
864529-27-1
PubChem SID
162258193
PubChem CID
71314673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C325100 external link Add to cart
PubChem 71314673 external link
Data Source Data ID Price
TRC
C325100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.046245  H Acceptors
H Donor LogD (pH = 5.5) 3.8623562 
LogD (pH = 7.4) 3.7820864  Log P 3.8635 
Molar Refractivity 112.2003 cm3 Polarizability 45.579105 Å3
Polar Surface Area 110.45 Å2 Rotatable Bonds 11 
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
Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C325100 external link
Used in the preparation of Azithromycin (A927000) compounds as antibacterial, anti-proliferative, and antiinflammatory agents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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