Vitalpharms

CAS 477600-71-8

Chemistry, 2 End Use API, 60 Related Intermediates

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Also known as: 477600-71-8, (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid, Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2), (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine), Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] di-p-toluyl-l-tartrate, Mfcd22495378

Molecular Formula

C₄₈H₆₂N₄O₈

Molecular Weight

823.0 g/mol

InChI Key

WGDVABTUJQIMJG-BKIDXARTSA-N

1 2D Structure

CAS 477600-71-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

2.1.2 InChI

InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1

2.1.3 InChI Key

WGDVABTUJQIMJG-BKIDXARTSA-N

2.1.4 Canonical SMILES

CC1CCN(CC1NC)CC2=CC=CC=C2.CC1CCN(CC1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 477600-71-8

2. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid

3. Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2)

4. (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic Acid; Bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine)

5. Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] Di-p-toluyl-l-tartrate

6. Mfcd22495378

7. Schembl2148139

8. Ampd00106

9. Dtxsid20736793

10. Akos015999722

11. Am85781

12. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)

13. Ac-29294

14. Ds-17467

15. Cs-0006920

16. P13228

17. A847821

18. (1s,2s)-(-)-1,2-diaminocyclohexane-n,n-bis(2-diphenylphosphino-1-naphthoyl)

19. (2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--(3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine (1/2)

20. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis(4-methylbenzoyloxy)succinate)

21. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1)

22. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)(2:1)

23. Butanedioic Acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2r,3r)-, Compd. With(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₂N₄O₈
Molecular Weight	823.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	15
Exact Mass	822.45676495 g/mol
Monoisotopic Mass	822.45676495 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	732
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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CAS Number

1062580-52-2

End Use API

Tofacitinib Citrate

About the Company

Vitalpharms is an excellent pharmaceutical company specializing into import and export, marketing and dis...

Vitalpharms is an excellent pharmaceutical company specializing into import and export, marketing and distributing of API and intermediates of generics all over the world. The intelligent and professional management and executive team have its expertise into pharmaceutical industries for many years. With the continuous approval of GSP certification, Vitalpharms has been the qualified vendor for the majority of TOP100 pharmaceutical companies in China. Over the past almost 20 years, Vitalpharms has carved a niche for itself in providing value added into import, export, marketing, distributing and project management services.

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