Basic information
- CAS
209414-27-7- Standard SMILES
Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F- InChIKey
KEMUGFRERPPUHB-LBPRGKRZSA-N- Molecular formula
- C13H11ClF3NO
- Average molar mass
- 289.68 g/mol
- Monoisotopic mass
- 289.04812631
Names & identifiers
- Preferred name
- Efavirenz aminoalcohol
- IUPAC
- (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
- English name
- (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol
- Molecular formula
- C13H11ClF3NO
- Molecular weight
- 289.68
Names & synonyms
209414-27-7Efavirenz aminoalcohol(S)-1-(2-AMINO-5-CHLOROPHENYL)-1-(TRIFLUOROMETHYL)-3-CYCLOPROPYL-2-PROPYN-1-OL(S)-2-(2-AMINO-5-CHLOROPHENYL)-4-CYCLOPROPYL-1,1,1-TRIFLUOROBUT-3-YN-2-OL154598-58-0MFCD09751012(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol(S)-2-(2-Amino-5-chloro-phenyl)-4-cyclopropyl-1,1,1-trifluoro-but-3-yn-2-olEfavirenz USP Related Compound AZ3E01963ZY(S)-2-(2-AMINO-5-CHLOROPHENYL)-4-CYCLOPROPYL-1,1,1-TRIFLUORO-3-BUTYN-2-OLEfavirenz impurity A
Show more names
Efavirenz USP RC AEfavirenz Impurity 5Efavirenz IP Impurity EEfavirenz Related CoMpound A(S)-2-(2-Amino-5-chlorophenyl)-4-cyEfavirenz Impurity 5(Efavirenz IP Impurity E)(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopr...
Efavirenz IP Imp EEFAVIRENZ IMPURITY ESCHEMBL524307UNII-Z3E01963ZYCHEMBL3344471SCHEMBL30436667DTXSID30175119(-)-EFAVIRENZ AMINOALCOHOL
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Melting point
- 134 · 134-136°C
- Boiling point
- 425.1 · 425.1±45.0 °C(Predicted)
- Density
- 1.46 · 1.46
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 9.13 · 9.13±0.24(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical
- InChI
- 1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
- InChIKey
- KEMUGFRERPPUHB-LBPRGKRZSA-N
- SMILES
- FC(F)(F)[C@@](O)(c2c(ccc(c2)Cl)N)C#CC1CC1
- FDA UNII
- 3 E01963ZY · Z3E01963ZY
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety data
- wgk
- WGK 3
- hs_code
- 2922199695
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesIntermediate in the preparation of Efavirenz (E425000) impurity.
Upstream & downstream products
Upstream raw materials
Suppliers83 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
武汉远启医药化工有限公司18971192297 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
Related reactions
11 records
Compound notes
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