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M62812

CAT: 0127-BUP10614-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10614-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
613263-00-6
Purity
=95%
Smiles
Cl.Cl.NC1=NSC2=C1C=CC(OC1=C(N)C=CC=C1)=C2

Chemical Information

M-62812

toll-like receptor 4 signal transduction inhibitor that suppresses endothelial cell and leukocyte activation and prevents lethal septic shock; structure in first source

CAS Number613263-00-6
PubChem CID44224214
IUPAC Name6-(2-aminophenoxy)-1,2-benzothiazol-3-amine;dihydrochloride
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity291
SMILES
C1=CC=C(C(=C1)N)OC2=CC3=C(C=C2)C(=NS3)N.Cl.Cl
InChI
InChI=1S/C13H11N3OS.2ClH/c14-10-3-1-2-4-11(10)17-8-5-6-9-12(7-8)18-16-13(9)15;;/h1-7H,14H2,(H2,15,16);2*1H
InChIKey
SMTKPLISDFNJDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of M-62812
CAS: 613263-00-6
CID: 44224214
Formula: C13H13Cl2N3OS
MW: 330.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass329.0156386
Monoisotopic Mass329.0156386
Topological Polar Surface Area102 Ų
Heavy Atom Count20
Formal Charge0
Complexity291
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T37292-01M62812
HY-103639M62812 (free base)
T78561-01M62812 free base

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