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209414-26-6

(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers) is a complex organic compound with a unique molecular structure. It is characterized by its off-white solid appearance and is known to be an impurity arising in the synthesis of Efavirenz (E425000). (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine
(Mixture of 2 Diastereomers) is a mixture of two diastereomers, which means it consists of two different spatial arrangements of atoms in its molecular structure.

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  • (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine

    Cas No: 209414-26-6

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  • (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine(Mixture of 2 Diastereomers)

    Cas No: 209414-26-6

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  • (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine(Mixture of 2 Diastereomers)

    Cas No: 209414-26-6

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  • 209414-26-6 Structure

  • Basic information

    1. Product Name: (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers)
    2. Synonyms: (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-Methoxyphenyl)-4-(trifluoroMethyl)-2H-3,1-benzoxazine;(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers);(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine\n(Mixture of 2 Diastereomers)
    3. CAS NO:209414-26-6
    4. Molecular Formula: C21H17ClF3NO2
    5. Molecular Weight: 407.8133896
    6. EINECS: N/A
    7. Product Categories: Intermediates & Fine Chemicals;Pharmaceuticals;Chiral Reagents, Impurities, Pharmaceuticals, Intermediates & Fine Chemicals;Chiral Reagents;Impurities
    8. Mol File: 209414-26-6.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 515.139°C at 760 mmHg
    3. Flash Point: 265.347°C
    4. Appearance: /
    5. Density: 1.407g/cm3
    6. Vapor Pressure: 0mmHg at 25°C
    7. Refractive Index: 1.602
    8. Storage Temp.: Refrigerator
    9. Solubility: Methanol (Slightly)
    10. PKA: -0.71±0.60(Predicted)
    11. CAS DataBase Reference: (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers)(CAS DataBase Reference)
    12. NIST Chemistry Reference: (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers)(209414-26-6)
    13. EPA Substance Registry System: (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers)(209414-26-6)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 209414-26-6(Hazardous Substances Data)

209414-26-6 Usage

Uses

1. Used in Pharmaceutical Industry:
(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers) is used as an impurity in the synthesis of Efavirenz (E425000) for its role in the development and production of pharmaceuticals. The compound's presence in the synthesis process may have implications for the purity and effectiveness of the final product, making it an important consideration in the pharmaceutical manufacturing process.
2. Used in Chemical Research:
As a complex organic compound with unique properties, (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers) may also be used in chemical research for various purposes. This could include studying its chemical properties, exploring potential applications in different industries, or investigating its interactions with other compounds. The compound's unique structure and properties make it a valuable subject for research and development in the field of chemistry.

Check Digit Verification of cas no

The CAS Registry Mumber 209414-26-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 2,0,9,4,1 and 4 respectively; the second part has 2 digits, 2 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 209414-26:
(8*2)+(7*0)+(6*9)+(5*4)+(4*1)+(3*4)+(2*2)+(1*6)=116
116 % 10 = 6
So 209414-26-6 is a valid CAS Registry Number.
InChI:InChI=1/C21H17ClF3NO2/c1-27-16-7-4-14(5-8-16)19-26-18-9-6-15(22)12-17(18)20(28-19,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,19,26H,2-3H2,1H3/t19?,20-/m0/s1

209414-26-6Relevant articles and documents

Crystalline Efavirenz

-

, (2008/06/13)

The potent reverse transcriptase inhibitor Efavirenz is produced in crystalline form. Crystalline Efavirenz exists in several physical forms which are-designated Forms 1, 2, 3 and 4, and are characterized by x-ray powder diffraction and differential scanning calorimetry. Pharmaceutical compositions and methods are useful for the treatment of the human immunodeficiency virus (HIV).

Synthesis of cyclopropylacetylene

-

, (2008/06/13)

The present invention relates generally to novel methods for the synthesis of cyclopropylacetylene which is a reagent in the asymmetric synthesis of (S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one which is a useful human immunodeficiency virus (HIV) reverse transcriptase inhibitor.

Asymmetric synthesis of benzoxazinones

-

, (2008/06/13)

The present invention provides novel methods for the asymmetric synthesis of (S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one of formula (VI-i) STR1 which is useful as a human immunodeficiency virus (HIV) reverse transcriptase inhibitor.

Practical asymmetric synthesis of Efavirenz (DMP 266), an HIV-1 reverse transcriptase inhibitor

Pierce, Michael E.,Parsons Jr., Rodney L.,Radesca, Lilian A.,Lo, Young S.,Silverman, Stuart,Moore, James R.,Islam, Qamrul,Choudhury, Anusuya,Fortunak, Joseph M. D.,Nguyen, Dieu,Luo, Chi,Morgan, Susan J.,Davis, Wayne P.,Confalone, Pat N.,Chen, Cheng-Yi,Tillyer, Richard D.,Frey, Lisa,Tan, Lushi,Xu, Feng,Zhao, Dalian,Thompson, Andrew S.,Corley, Edward G.,Grabowski, Edward J. J.,Reamer, Robert,Reider, Paul J.

, p. 8536 - 8543 (2007/10/03)

A highly enantioselective and practical synthesis of the HIV-1 reverse transcriptase inhibitor efavirenz (1) is described. The synthesis proceeds in 62% overall yield in seven steps from 4-chloroaniline (6) to give efavirenz (1) in excellent chemical and optical purity. A novel, enantioselective addition of Li-cyclopropyl acetylide (4a) to p-methoxybenzyl-protected ketoaniline 3a mediated by (1R,2S)-N-pyrrolidinylnorephedrine lithium alkoxide (5a) establishes the stereogenic center in the target with a remarkable level of stereocontrol.

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