Efavirenz Structure

Efavirenz

Chemical Properties

Melting point 139-141°C
alpha  D20 -84.7° (c = 0.005 g/ml in CH3Cl); D25 -94.1° (c = 0.300 in methanol)
Boiling point 340.6±42.0 °C(Predicted)
Density  1.53±0.1 g/cm3(Predicted)
Flash point 2℃
storage temp.  -20°C
solubility  DMSO: soluble15mg/mL, clear
pka 10.2(at 25℃)
form  powder or crystals
color  white to beige
optical activity [α]/D -90 to -100°, c = 1 in methanol
Water Solubility  8mg/L(temperature not stated)
λmax 247nm(MeOH)(lit.)
Merck  14,3521
Henry's Law Constant 1.4×103 mol/(m3Pa) at 25℃, HSDB (2015)
BCS Class 4
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-/m0/s1
InChIKey XPOQHMRABVBWPR-ZDUSSCGKSA-N
SMILES ClC1=CC=C2C([C@@](C#CC3CC3)(C(F)(F)F)OC(N2)=O)=C1
FDA UNII JE6H2O27P8
NCI Dictionary of Cancer Terms efavirenz; Sustiva
NCI Drug Dictionary efavirenz
ATC code J05AG03
EPA Substance Registry System 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)- (154598-52-4)
UNSPSC Code 41116107
NACRES NA.77

Safety

Symbol(GHS) Exclamation Mark (GHS07)Health Hazard (GHS08)Environment (GHS09)
Signal wordDanger
Hazard statements H302-H360-H410
Precautionary statements P202-P264-P270-P273-P301+P312-P308+P313
Hazard Codes  N
Risk Statements  50
Safety Statements  61
RIDADR  UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
WGK Germany  3
RTECS  DM3440000
HS Code  2934990002
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 4 Oral
Aquatic Acute 1
Aquatic Chronic 1
Repr. 1B
Hazardous Substances Data 154598-52-4(Hazardous Substances Data)
NFPA 704:
0
2 0

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