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SB 203580 hydrochloride

CAT: 0127-BUP10732-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10732-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
869185-85-3
Synonyms
RWJ 64809 hydrochloride, SB203580 hydrochloride, RWJ64809 hydrochloride, Adezmapimod hydrochloride
Purity
=95%
Smiles
Cl.O=S(C=1C=CC(=CC1)C2=NC(C=3C=CN=CC3)=C(N2)C=4C=CC(F)=CC4)C

Chemical Information

4-[5-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-4-yl]-pyridine monohydrochloride
CAS Number869185-85-3
PubChem CID16760644
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;hydrochloride
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.9
Topological Polar Surface Area77.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity500
SMILES
CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F.Cl
InChI
InChI=1S/C21H16FN3OS.ClH/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;/h2-13H,1H3,(H,24,25);1H
InChIKey
WOSGGXINSLMASH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-4-yl]-pyridine monohydrochloride
CAS: 869185-85-3
CID: 16760644
Formula: C21H17ClFN3OS
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass413.0764892
Monoisotopic Mass413.0764892
Topological Polar Surface Area77.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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