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353270-76-5 molecular structure
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6-chloro-4-[2-(2-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

ChemBase ID: 173619
Molecular Formular: C15H11ClF3NO2
Molecular Mass: 329.7015496
Monoisotopic Mass: 329.04304094
SMILES and InChIs

SMILES:
c1cc(cc2c1NC(=O)OC2(C#CC1CC1C)C(F)(F)F)Cl
Canonical SMILES:
CC1CC1C#CC1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F
InChI:
InChI=1S/C15H11ClF3NO2/c1-8-6-9(8)4-5-14(15(17,18)19)11-7-10(16)2-3-12(11)20-13(21)22-14/h2-3,7-9H,6H2,1H3,(H,20,21)
InChIKey:
VTRDGEWILKMMRP-UHFFFAOYSA-N

Cite this record

CBID:173619 http://www.chembase.cn/molecule-173619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-[2-(2-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Traditional name
6-chloro-4-[2-(2-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Synonyms
6-Chloro-1,4-dihydro-4-[2-(2-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
6-Chloro-1,4-dihydro-4-[(2-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
Methyl-DMP 266
SV 997
rac Methyl Efavirenz (Mixture of Diastereomers)
CAS Number
353270-76-5
PubChem SID
164229529
PubChem CID
46782238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M303900 external link Add to cart
PubChem 46782238 external link
Data Source Data ID Price
TRC
M303900 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.523443  H Acceptors
H Donor LogD (pH = 5.5) 4.7435455 
LogD (pH = 7.4) 4.743542  Log P 4.7435455 
Molar Refractivity 75.8909 cm3 Polarizability 27.555042 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
162-165°C 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 - M303900 external link
Efavirenz (E425000) potential synthetic impurity and degradation product.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Phelan, P., et al.: J. Chromatogr. Sci., 19, 13 (1981)
  • • Mangia, A., et al.: Anal. Chim. Acta., 149, 349 (1981)
  • • Careri, M., et al.: J. Chromatogr., 647, 79 (1981)
  • • van Beek, T., et al.: Phytochem. Anal., 6, 1 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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