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154598-52-4 molecular structure
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(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

ChemBase ID: 167947
Molecular Formular: C14H9ClF3NO2
Molecular Mass: 315.6749696
Monoisotopic Mass: 315.02739087
SMILES and InChIs

SMILES:
c1cc(cc2c1NC(=O)O[C@@]2(C#CC1CC1)C(F)(F)F)Cl
Canonical SMILES:
FC([C@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
InChI:
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m1/s1
InChIKey:
XPOQHMRABVBWPR-CYBMUJFWSA-N

Cite this record

CBID:167947 http://www.chembase.cn/molecule-167947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Traditional name
(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Synonyms
(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
DMP 266
L 743726
Stocrin
Sustiva
Efavirenz
CAS Number
154598-52-4
PubChem SID
162262080
PubChem CID
477099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E425000 external link Add to cart
PubChem 477099 external link
Data Source Data ID Price
TRC
E425000 external link Add to cart Please log in.
Data Source Data ID
PubChem 477099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.523443  H Acceptors
H Donor LogD (pH = 5.5) 4.4565263 
LogD (pH = 7.4) 4.4565234  Log P 4.4565263 
Molar Refractivity 71.3423 cm3 Polarizability 25.755894 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
134-136°C 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 - E425000 external link
A nonnucleoside HIV-1 reverse transcriptase inhibitor. Antiviral.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Young, S.D., et al.: Antimicrob. Ag. Chemother., 39, 2602 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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