4-Methylthiazole - ≥99% , CAS No.693-95-8

CAS: 693-95-8 Cat. No.: M103108 Formula: C₄H₅NS Molecular Weight: 99.15 Beilstein Registry Number: 27,16 EC Number: 211-764-1

GRADE & PURITY ≥99%

Synonyms

4-Methyl-1,3-thiazole | 4-methyl thiazole

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Methylthiazole forms complexes with cobalt(II), zinc(II), nickel(II) and copper(II) halides.
4-Methylthiazole was used in the synthesis of catalytic dendrophanes, as functional mimics of the thiamine-diphosphate-dependent enzyme pyruvate oxidase. It was used in small scale preparation of 3-butyl-4-methylthiazolium bromide.

Specifications

Synonyms

4-Methyl-1,3-thiazole | 4-methyl thiazole

Specifications & Purity

≥99%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181728

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181728

Canonical Smiles

CC1=CSC=N1

IUPAC Name

4-methyl-1,3-thiazole

InChIKey

QMHIMXFNBOYPND-UHFFFAOYSA-N

INCHI

1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

Isomeric SMILES

CC1=CSC=N1

WGK Germany

3

RTECS

XJ5096000

UN Number

1993

Molecular Weight

99.15

Beilstein

27,16

Reaxy-Rn

105228

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105228&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
• External Descriptors: 1,3-thiazole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: n20/D 1.524 (lit.)
• Flash Point(°F): 89.6 °F
• Flash Point(°C): 32 °C
• Boil Point(°C): 133-134 °C (lit.)
• Molecular Weight: 99.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 99.0143 Da
• Monoisotopic Mass: 99.0143 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 46.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 693-95-8, the molecular formula is C4H5NS, and the molecular weight is 99.15 g/mol. InChIKey QMHIMXFNBOYPND-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.