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Bifeprunox Mesylate 1mg

CAT: 0628-A14091-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A14091-1Size:1 mg
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CAS Number
350992-13-1

Chemical Information

Bifeprunox Mesylate

See also: Bifeprunox (has active moiety).

CAS Number350992-13-1
PubChem CID6918587
IUPAC Namemethanesulfonic acid;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
Molecular FormulaC25H27N3O5S
Molecular Weight481.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity649
SMILES
CS(=O)(=O)O.C1CN(CCN1CC2=CC(=CC=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5
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)
InChIKey
ONWKHSGOYGLGPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bifeprunox Mesylate
CAS: 350992-13-1
CID: 6918587
Formula: C25H27N3O5S
MW: 481.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass481.16714214
Monoisotopic Mass481.16714214
Topological Polar Surface Area108 Ų
Heavy Atom Count34
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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