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KB-R7943 mesylate

CAT: 0127-BUP13258-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13258-01Size:5 mg
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CAS Number
182004-65-5
Synonyms
KB-R7943
Purity
=95%
Smiles
CS(O)(=O)=O.NC(=N)SCCc1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1

Chemical Information

2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate

KB-R7943 is an organic molecular entity.

CAS Number182004-65-5
PubChem CID9823846
IUPAC Namemethanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
Molecular FormulaC17H21N3O6S2
Molecular Weight427.5
Topological Polar Surface Area193
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity479
SMILES
CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
InChIKey
WGIKEBHIKKWJLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate
CAS: 182004-65-5
CID: 9823846
Formula: C17H21N3O6S2
MW: 427.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass427.08717775
Monoisotopic Mass427.08717775
Topological Polar Surface Area193 Ų
Heavy Atom Count28
Formal Charge0
Complexity479
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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Alternative Products

CatalogName
522400KB-R7943 mesylate
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A11933-100KB-R7943 mesylate 100mg
A11933-25KB-R7943 mesylate 25mg
A11933-10KB-R7943 mesylate 10mg
A11933-5KB-R7943 mesylate 5mg
A11933-50KB-R7943 mesylate 50mg
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