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1329840-70-1 molecular structure
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8-[(tert-butyldimethylsilyl)oxy]-4-(2-{1-[(tert-butyldimethylsilyl)oxy](2H4)cyclopropyl}ethynyl)-6-chloro-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

ChemBase ID: 162209
Molecular Formular: C26H37ClF3NO4Si2
Molecular Mass: 576.1954896
Monoisotopic Mass: 575.19017407
SMILES and InChIs

SMILES:
c1(cc(cc2c1NC(=O)OC2(C#CC1(CC1)O[Si](C(C)(C)C)(C)C)C(F)(F)F)Cl)O[Si](C(C)(C)C)(C)C
Canonical SMILES:
Clc1cc(O[Si](C(C)(C)C)(C)C)c2c(c1)C(C#CC1(CC1)O[Si](C(C)(C)C)(C)C)(OC(=O)N2)C(F)(F)F
InChI:
InChI=1S/C26H37ClF3NO4Si2/c1-22(2,3)36(7,8)34-19-16-17(27)15-18-20(19)31-21(32)33-25(18,26(28,29)30)14-13-24(11-12-24)35-37(9,10)23(4,5)6/h15-16H,11-12H2,1-10H3,(H,31,32)
InChIKey:
CZLOCSCGTRCIBH-UHFFFAOYSA-N

Cite this record

CBID:162209 http://www.chembase.cn/molecule-162209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(tert-butyldimethylsilyl)oxy]-4-(2-{1-[(tert-butyldimethylsilyl)oxy](2H4)cyclopropyl}ethynyl)-6-chloro-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Traditional name
8-[(tert-butyldimethylsilyl)oxy]-4-(2-{1-[(tert-butyldimethylsilyl)oxy](2H4)cyclopropyl}ethynyl)-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Synonyms
rac-8,14-Bis(tert-butyldimethylsilyloxy) Efavirenz-d4
CAS Number
1329840-70-1
PubChem SID
162256344
PubChem CID
71314048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B415277 external link Add to cart
PubChem 71314048 external link
Data Source Data ID Price
TRC
B415277 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.947223  H Acceptors
H Donor LogD (pH = 5.5) 7.5148997 
LogD (pH = 7.4) 7.514888  Log P 7.5149 
Molar Refractivity 134.5475 cm3 Polarizability 54.907387 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B415277 external link
Protected Efavirenz (E425000) metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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