Shanghai Minbiotech

Aprepitant Intermediate I

Chemistry, 1 End Use API, 8 Related Intermediates

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Also known as: 200000-59-5, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, Schembl3592591, Dtxsid30469085

Molecular Formula

C₂₇H₂₆F₇NO₅S

Molecular Weight

609.6 g/mol

InChI Key

SQSDKFVTNMLFGV-YNXGUESPSA-N

1 2D Structure

Aprepitant Intermediate I

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C20H18F7NO2.C7H8O3S/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1

2.1.3 InChI Key

SQSDKFVTNMLFGV-YNXGUESPSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 200000-59-5

2. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic Acid

3. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

4. (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

5. Schembl3592591

6. Dtxsid30469085

7. Amy32561

8. Bcp07703

9. Mfcd13183777

10. Akos015999500

11. Gs-2607

12. Cs-0162596

13. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine4-methylbenzenesulfonate

14. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine; 4-methylbenzene-1-sulfonic Acid

15. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

16. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

17. 321125-96-6

18. 4-methylbenzene-1-sulfonic Acid--(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine (1/1)

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₆F₇NO₅S
Molecular Weight	609.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	609.14199124 g/mol
Monoisotopic Mass	609.14199124 g/mol
Topological Polar Surface Area	93.2 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	733
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one

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CAS Number

252742-72-6

End Use API

Aprepitant

About the Company

Headquartered in Fengxian District, Shanghai Minbiotch Co., Ltd. is a company specializing in the R&D ...

Headquartered in Fengxian District, Shanghai Minbiotch Co., Ltd. is a company specializing in the R&D and production of advanced pharmaceutical intermediates and biological APIs. There are more than 1000 square meters of R&D centers in Nantong, Jiangsu and Jinan, Shandong, with more than 13,000㎡ of production sites. While supplying products to customers, the company also provides services such as technology development, technology transfer and technology exchange, aiming to provide customers with comprehensive supply and solutions in the biomedical industry.