Isothiazole - ≥97% , CAS No.288-16-4

CAS: 288-16-4 Cat. No.: I157521 Formula: C₃H₃NS Molecular Weight: 85.12 EC Number: 811-077-2

GRADE & PURITY ≥97%

Synonyms

InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3 | Isothiazole | Isothiazole;1,2-thiazole | MFCD00020818 | 38FAO14250 | EN300-67277 | 1,2-thiazol | AS-0796 | UNII-38FAO14250 | AKOS005137880 | J-017282 | BCP05147 | FT-0648927 | SB36396 | DTXSID90182980 | I0982 | A23322 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application：

Isothiazole, is a versatile building block that can be used in the synthesis of more complex compounds with biological activity such as the pharmaceutical drugs ziprasidone, and perospirone.

Specifications

Synonyms

InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3 | Isothiazole | Isothiazole;1,2-thiazole | MFCD00020818 | 38FAO14250 | EN300-67277 | 1,2-thiazol | AS-0796 | UNII-38FAO14250 | AKOS005137880 | J-017282 | BCP05147 | FT-0648927 | SB36396 | DTXSID90182980 | I0982 | A23322 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504754165

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754165

Canonical Smiles

C1=CSN=C1

IUPAC Name

1,2-thiazole

InChIKey

ZLTPDFXIESTBQG-UHFFFAOYSA-N

INCHI

1S/C3H3NS/c1-2-4-5-3-1/h1-3H

Isomeric SMILES

C1=CSN=C1

Molecular Weight

85.12

Reaxy-Rn

103774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103774&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: 1,2-thiazole - mancude organic heteromonocyclic parent - monocyclic heteroarene

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: souble in Chloroform, Ethyl Acetate
• Refractive Index: 1.53
• Flash Point(°C): -32 °C
• Boil Point(°C): 114 °C
• Molecular Weight: 85.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 84.9986 Da
• Monoisotopic Mass: 84.9986 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 30.100
• 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