CAS 1639208-54-0

Trusted Global CDMO Partner Delivering End-to-End Pharma Manufacturing & Development Solutions.

Virtual Booth

Contact Supplier

Evonik Health Care is the innovation hub for leading life science companies

CHEMISTRY

Discover Molecule Insights

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: Valbenazine ditosylate, 1639208-54-0, Valbenazine tosilate, Valbenazine (tosylate), Nbi-98854 ditosylate, Valbenazine tosylate [usan]

Molecular Formula

C₃₈H₅₄N₂O₁₀S₂

Molecular Weight

763.0 g/mol

InChI Key

BXGKAGLZHGYAMW-TZYFFPFWSA-N

FDA UNII

5SML1T733B

1 2D Structure

CAS 1639208-54-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1

2.1.3 InChI Key

BXGKAGLZHGYAMW-TZYFFPFWSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC

2.2 Other Identifiers

2.2.1 UNII

5SML1T733B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Valbenazine Ditosylate

2. 1639208-54-0

3. Valbenazine Tosilate

4. Valbenazine (tosylate)

5. Nbi-98854 Ditosylate

6. Valbenazine Tosylate [usan]

7. 5sml1t733b

8. 1639208-54-0 (tosylayte)

9. Valbenazine Tosilate (jan)

10. Valbenazine Tosylate (usan)

11. Valbenazine Tosilate [jan]

12. (2r,3r,11br)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-yl L-valinate Di(4-methylbenzenesulfonate)

13. L-valine, (2r,3r,11br)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo(a)quinolizin-2-yl Ester, 4-methylbenzenesulfonate (1:2)

14. Ingrezza (tn)

15. Nbi-98854 Tosylate

16. Unii-5sml1t733b

17. Valbenazine Tosylate (1:2)

18. Chembl3707248

19. Schembl18863051

20. Valbenazine Tosylate [mi]

21. Dtxsid201026308

22. Hy-16771a

23. S9500

24. Valbenazine Tosilate [who-dd]

25. Ccg-270445

26. Valbenazine Tosylate [orange Book]

27. Cs-0030913

28. D10999

29. Q27262815

30. (2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2h-benzo(a)quinolizin-2-yl L-valinate Bis(4-methylbenzenesulfonate)

31. [(2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] (2s)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic Acid

2.4 Create Date

2015-11-09

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₄N₂O₁₀S₂
Molecular Weight	763.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	762.32198827 g/mol
Monoisotopic Mass	762.32198827 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	776
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Privacy policy
Terms and conditions
Disclaimers
Product listings are provided for informational purposes only. We do not supply or sell any products. Any products that may be covered by patent(s) are supplied solely for uses permitted under Section 107A of the Indian Patents Act and not for commercial sale.

CAS 1639208-54-0 manufacturers and suppliers on PharmaCompass

CHEMISTRY

Discover Molecule Insights

What are you looking for?