Benzothiazole-d4

CAT: 0804-HY-W012634SSize: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-W012634SSize:2.5 mg

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Description

Benzothiazole-d4 is a deuterium labeled Benzothiazole. Benzothiazole is a natural occurring heterocyclic nuclei. Benzothiazole nucleus possesses a number of biological activities such as anticancer, antimicrobial, antidiabetic, anti-inflammatory, antileishmanial, and antiviral[1][2].

CAS Number

194423-51-3

UNSPSC

12352005

Hazard Statement

H302, H315, H319, H335

Target

Bacterial; Isotope-Labeled Compounds

Type

Isotope-Labeled Compounds

Related Pathways

Anti-infection; Others

Applications

Cancer-programmed cell death

Field of Research

Cancer

Purity

96.84

Solubility

10 mM in DMSO

Smiles

[2H]C1=C(SC=N2)C2=C([2H])C([2H])=C1[2H]

Molecular Formula

C7HD4NS

Molecular Weight

139.21

Precautions

H302, H315, H319, H335

References & Citations

[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-246.|[2]Ruhi Ali, et al. Biological Aspects of Emerging Benzothiazoles: A Short Review, Journal of Chemistry, vol. 2013, Article ID 345198, 12 pages, 2013.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Isotope-Labeled Compounds

Clinical Information

No Development Reported

Chemical Information

Benzothiazole-d4

CAS Number	194423-51-3
PubChem CID	10820601
IUPAC Name	4,5,6,7-tetradeuterio-1,3-benzothiazole
Molecular Formula	C7H5NS
Molecular Weight	139.21
XLogP	2
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	105

SMILES

[2H]C1=C(C(=C2C(=C1[2H])N=CS2)[2H])[2H]

InChI

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1D,2D,3D,4D

InChIKey

IOJUPLGTWVMSFF-RHQRLBAQSA-N

Chemical Structure

2D Structure

CAS: 194423-51-3

CID: 10820601

Formula: C7H5NS

MW: 139.21

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	139.21
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	139.03937732
Monoisotopic Mass	139.03937732
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	105
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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