Basic information
- CAS
1261394-62-0- Standard SMILES
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1- InChIKey
XPOQHMRABVBWPR-UHFFFAOYSA-N- Molecular formula
- C14H9ClF3NO2
- Average molar mass
- 315.67 g/mol
- Monoisotopic mass
- 315.0273907
Names & identifiers
- Preferred name
- Rac-Efavirenz
- IUPAC
- 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
- English name
- Rac-Efavirenz
- Molecular formula
- C14H9ClF3NO2
- Molecular weight
- 315.67
Names & synonyms
Rac-Efavirenz177530-93-7YXP9JDK7R7L-7412112H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-RefChem:1097951rac EfavirenzEfavirenz Racemic6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one154635-17-3L 741211
Show more names
D5-rac-EfavirenzRacemic efavirenzEfavirenz RacemateRac-Efavirenz (Standard)Efavirenz, racemic mixture6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-Benzoxazin-2-one6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-3-one
(+/-)-Efavirenz(Rac)-Efavirenz6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1H-benzo[d][1,3]oxazin-2(4H)-ones46856-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-onerac Efavirenz-d4SMR000718784
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
Solubility19.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 107 · 107-109oC
- Boiling point
- 340.6 · 340.6±42.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.24 · 10.24±0.40(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical (small molecule)
- 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)
- InChIKey
- XPOQHMRABVBWPR-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C2(OC(=O)Nc3c2cc(cc3)Cl)C#CC1CC1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2934990002
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usesrac Efavirenz is a mixture of both enantiomers for Efavirenz (E425000), a nonnucleoside HIV-1 reverse transcriptase inhibitor. Antiviral.
Suppliers22 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
Related reactions
19 records
Compound notes
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