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 Number	182004-65-5
PubChem CID	9823846
IUPAC Name	methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
Molecular Formula	C17H21N3O6S2
Molecular Weight	427.5
Topological Polar Surface Area	193
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	28
Formal Charge	0
Complexity	479

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

CAS: 182004-65-5

CID: 9823846

Formula: C17H21N3O6S2

MW: 427.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	427.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	427.08717775
Monoisotopic Mass	427.08717775
Topological Polar Surface Area	193 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	479
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
Compound Is Canonicalized	Yes

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Catalog	Name
522400	KB-R7943 mesylate
HY-15415-01	KB-R7943 (mesylate)
A11933-100	KB-R7943 mesylate 100mg
A11933-25	KB-R7943 mesylate 25mg
A11933-10	KB-R7943 mesylate 10mg
A11933-5	KB-R7943 mesylate 5mg
A11933-50	KB-R7943 mesylate 50mg
A11933-10mM-D	KB-R7943 mesylate 10mM * 1mL in DMSO
TBI1163-50MG	KB-R7943 mesylate, TRPC channel blocker