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TAK-259 hydrochloride

CAT: 1410-M10666-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent and selective human α1D adrenoceptor (α1D-AR) antagonist with Ki of 1.1 nM; displays 200-fold and 800-fold selectivity against α1A- and α1B-AR, respectively.
CAS Number
1192347-42-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
410.694
Molecular Formula
C14H14Cl3N3O3S
Notes
Research use only, not for human use.
Receptor
Adrenergic Receptor

Chemical Information

5-Chloro-1-(5-chloro-2-(methylsulfonyl)benzyl)-2-imino-1,2-dihydropyridine-3-carboxamide hydrochloride
CAS Number1192347-42-4
PubChem CID66970086
IUPAC Name5-chloro-1-[(5-chloro-2-methylsulfonylphenyl)methyl]-2-iminopyridine-3-carboxamide;hydrochloride
Molecular FormulaC14H14Cl3N3O3S
Molecular Weight410.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity682
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C=C(C=C(C2=N)C(=O)N)Cl.Cl
InChI
InChI=1S/C14H13Cl2N3O3S.ClH/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20;/h2-5,7,17H,6H2,1H3,(H2,18,20);1H
InChIKey
MWQYDDZQXFWUAN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-1-(5-chloro-2-(methylsulfonyl)benzyl)-2-imino-1,2-dihydropyridine-3-carboxamide hydrochloride
CAS: 1192347-42-4
CID: 66970086
Formula: C14H14Cl3N3O3S
MW: 410.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass408.982146
Monoisotopic Mass408.982146
Topological Polar Surface Area113 Ų
Heavy Atom Count24
Formal Charge0
Complexity682
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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