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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 90509-02-7, Luxabendazolum, Hoe 216v, Methyl 5-hydroxy-2-benzimidazolecarbamate, p-fluorobenzenesulfonate (ester), Hoe-216v, 34s1s00gv3

Molecular Formula

C₁₅H₁₂FN₃O₅S

Molecular Weight

365.3 g/mol

InChI Key

ZVIDWFUBDDXAJA-UHFFFAOYSA-N

FDA UNII

34S1S00GV3

1 2D Structure

Luxabendazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate

2.1.2 InChI

InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)

2.1.3 InChI Key

ZVIDWFUBDDXAJA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F

2.2 Other Identifiers

2.2.1 UNII

34S1S00GV3

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Methyl 5-(4-fluorophenylsulfonyloxy)benzimidazole-2-carbamate

2.3.2 Depositor-Supplied Synonyms

1. 90509-02-7

2. Luxabendazolum

3. Hoe 216v

4. Methyl 5-hydroxy-2-benzimidazolecarbamate, P-fluorobenzenesulfonate (ester)

5. Hoe-216v

6. 34s1s00gv3

7. Luxabendazol

8. Luxabendazol [spanish]

9. Luxabendazolum [latin]

10. Ccris 7645

11. Luxabendazole [inn:ban]

12. Unii-34s1s00gv3

13. [2-(methoxycarbonylamino)-3h-benzimidazol-5-yl] 4-fluorobenzenesulfonate

14. Luxabendazole [inn]

15. Schembl321908

16. Chembl2104764

17. Dtxsid00238189

18. Methyl 5-(4-fluorophenylsulfonyloxy)benzimidazole-2-carbamate

19. 2-benzimidazolecarbamate, 5-hydroxy-, P-fluorobenzenesulfoonate

20. Zinc1842766

21. Akos015901189

22. Akos015967126

23. 509l027

24. Luxabendazole, Vetranal(tm), Analytical Standard

25. J-505262

26. Q27256388

27. 2-((methoxycarbonyl)amino)-1h-benzo[d]imidazol-5-yl 4-fluorobenzenesulfonate

28. Benzenesulfonic Acid, 4-fluoro-, 2-[(methoxycarbonyl)amino]-1h-benzimidazol-6-yl Ester

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂FN₃O₅S
Molecular Weight	365.3 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	365.04816983 g/mol
Monoisotopic Mass	365.04816983 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	576
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1