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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: 350992-13-1, Bifeprunox mesilate, Du-127090, Du127090, Bifeprunox mesylate [usan], Bifeprunox (mesylate)

Molecular Formula

C₂₅H₂₇N₃O₅S

Molecular Weight

481.6 g/mol

InChI Key

ONWKHSGOYGLGPO-UHFFFAOYSA-N

FDA UNII

8F018D8L02

1 2D Structure

Bifeprunox

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methanesulfonic acid;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

2.1.2 InChI

InChI=1S/C24H23N3O2.CH4O3S/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;1-5(2,3)4/h1-11,16H,12-15,17H2,(H,25,28);1H3,(H,2,3,4)

2.1.3 InChI Key

ONWKHSGOYGLGPO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)O.C1CN(CCN1CC2=CC(=CC=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5

2.2 Other Identifiers

2.2.1 UNII

8F018D8L02

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bifeprunox

2. Bifeprunox Mesilate

3. Du-127090

4. Du127090

2.3.2 Depositor-Supplied Synonyms

1. 350992-13-1

2. Bifeprunox Mesilate

3. Du-127090

4. Du127090

5. Bifeprunox Mesylate [usan]

6. Bifeprunox (mesylate)

7. 350992-13-1 (mesylate)

8. Bifeprunox Methanesulfonate

9. 7-(4-(biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3h)-one Methanesulfonate

10. 8f018d8l02

11. Bifeprunox Mesylate (usan)

12. 2(3h)-benzoxazolone, 7-(4-((1,1'-biphenyl)-3-ylmethyl)-1-piperazinyl)-, Monomethanesulfonate

13. Du 127090

14. Unii-8f018d8l02

15. Methanesulfonic Acid;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3h-1,3-benzoxazol-2-one

16. Schembl1248663

17. Chembl2107317

18. Dtxsid00956533

19. Bcp02133

20. Bifeprunox Mesylate [who-dd]

21. Akos030254375

22. Bifeprunox Mesylate, >=98% (hplc)

23. 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]-2(3h)-benzoxazolone Monomethanesulfonate

24. Bifeprunox Methanesulfonate [mi]

25. Ft-0663112

26. A14091

27. D06567

28. E98792

29. A929992

30. J-019873

31. Q27270277

32. 7-(4-(biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3h)-one Methanesulphonate

33. 2(3h)-benzoxazolone, 7-(4-((1,1'-biphenyl)-3-ylmethyl)-1-piperazinyl)-, Monomethanesulphonate

34. Methanesulfonic Acid--7-{4-[([1,1'-biphenyl]-3-yl)methyl]piperazin-1-yl}-1,3-benzoxazol-2-ol (1/1)

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇N₃O₅S
Molecular Weight	481.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	481.16714214 g/mol
Monoisotopic Mass	481.16714214 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	649
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	2