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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

CAS 477600-71-8
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 Weight 823.0 g/mol
Molecular Formula C48H62N4O8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass822.45676495 g/mol
Monoisotopic Mass822.45676495 g/mol
Topological Polar Surface Area158 Ų
Heavy Atom Count60
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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