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1189859-26-4 molecular structure
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6-chloro-8-hydroxy-4-{2-[1-hydroxy(2H4)cyclopropyl]ethynyl}-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

ChemBase ID: 167815
Molecular Formular: C14H9ClF3NO4
Molecular Mass: 347.6737696
Monoisotopic Mass: 347.01722011
SMILES and InChIs

SMILES:
c1(cc(cc2c1NC(=O)OC2(C#CC1(CC1)O)C(F)(F)F)Cl)O
Canonical SMILES:
O=C1Nc2c(O)cc(cc2C(O1)(C#CC1(O)CC1)C(F)(F)F)Cl
InChI:
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)
InChIKey:
WILFXLMJFSKQRP-UHFFFAOYSA-N

Cite this record

CBID:167815 http://www.chembase.cn/molecule-167815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-8-hydroxy-4-{2-[1-hydroxy(2H4)cyclopropyl]ethynyl}-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Traditional name
6-chloro-8-hydroxy-4-{2-[1-hydroxy(2H4)cyclopropyl]ethynyl}-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Synonyms
6-Chloro-1,4-dihydro-8-hydroxy-4-[(1-hydroxycyclopropyl-d4)ethynyl]-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
rac 8,14-Dihydroxy Efavirenz-d4
CAS Number
1189859-26-4
PubChem SID
162261948
PubChem CID
46781324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D452802 external link Add to cart
PubChem 46781324 external link
Data Source Data ID Price
TRC
D452802 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.66455  H Acceptors
H Donor LogD (pH = 5.5) 2.9907203 
LogD (pH = 7.4) 2.8068173  Log P 2.9936612 
Molar Refractivity 74.8513 cm3 Polarizability 27.194727 Å3
Polar Surface Area 78.79 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
182-184°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 - D452802 external link
A labelled metabolite of Efavirenz (E425000) (secondary metabolism).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gorski, J., et al.: Biochem. Pharmacol., 47, 1643 (1994)
  • • Desta, Z., et al.: J. Pharmacol. Exp. Ther., 285, 428 (1994)
  • • Langmann, P., et al.: Eur. J. Med. Res., 7, 309 (1994)
  • • Chang, T., et al.: Drug Metab. Dispos., 31, 7 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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