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440124-96-9 molecular structure
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(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

ChemBase ID: 167572
Molecular Formular: C14H11ClF3NO2
Molecular Mass: 317.6908496
Monoisotopic Mass: 317.04304094
SMILES and InChIs

SMILES:
c1cc(cc2c1NC(=O)O[C@@]2(/C=C/C1CC1)C(F)(F)F)Cl
Canonical SMILES:
FC([C@]1(/C=C/C2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
InChI:
InChI=1S/C14H11ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H,19,20)/b6-5+/t13-/m1/s1
InChIKey:
TWWHVRKXRMMRPN-URWSZGRFSA-N

Cite this record

CBID:167572 http://www.chembase.cn/molecule-167572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Traditional name
(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Synonyms
(4S)-6-Chloro-4-[(1E)-2-cyclopropylethenyl]-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-Benzoxazin-2-one
SR 695
(E)-Dihydro Efavirenz
CAS Number
440124-96-9
PubChem SID
162261705
PubChem CID
71316155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448935 external link Add to cart
PubChem 71316155 external link
Data Source Data ID Price
TRC
D448935 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.592266  H Acceptors
H Donor LogD (pH = 5.5) 4.509898 
LogD (pH = 7.4) 4.5098953  Log P 4.509898 
Molar Refractivity 73.0975 cm3 Polarizability 26.557102 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
122-124°C expand Show data source
Storage Condition
Refrigerator 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 - D448935 external link
(E)-Dihydro Efavirenz is an impurity of the nonnucleoside HIV-1 reverse transcriptase inhibitor Efavirenz (E425000).

REFERENCES

REFERENCES

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  • • Weissburg, R.P. et al.: J. Pharmac. Biomed. Anal., 28, 45 (2002)
  • • Ribeiro, J.A.A. et al.: J. Pharmac. Biomed. Anal., 43, 298 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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