5-Amino-3-methyl-isothiazole hydrochloride - ≥97% , CAS No.52547-00-9

CAS: 52547-00-9 Cat. No.: A119078 Molecular Weight: 150.63 EC Number: 257-997-2

GRADE & PURITY ≥97%

Synonyms

5-Isothiazolamine, 3-methyl-, hydrochloride (1:1) | 3-Methylisothiazol-5-amine HCl | SB37511 | 3-methyl-isothiazole-5-amine hydrochloride | AMY37729 | FT-0630068 | 5-ISOTHIAZOLAMINE, 3-METHYL-, MONOHYDROCHLORIDE | A829135 | 3-methyl-5-amino-isothiazole hc

Storage

Room temperature

Shipped In

Normal

Overview

Application：
5-Amino-3-methyl-isothiazole hydrochloride may be used in chemical synthesis studies.

Used for pharmacological studies as a precursor for:

1.MMP12 inhibitors

2.Aurora kinase inhibitors

3.N-Heterocyclic indolyl glyoxylamides as anticancer agents.

Specifications

Synonyms

5-Isothiazolamine, 3-methyl-, hydrochloride (1:1) | 3-Methylisothiazol-5-amine HCl | SB37511 | 3-methyl-isothiazole-5-amine hydrochloride | AMY37729 | FT-0630068 | 5-ISOTHIAZOLAMINE, 3-METHYL-, MONOHYDROCHLORIDE | A829135 | 3-methyl-5-amino-isothiazole hc

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192220
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192220
• Canonical Smiles: CC1=NSC(=C1)N.Cl
• IUPAC Name: 3-methyl-1,2-thiazol-5-amine;hydrochloride
• InChIKey: ZRTGHKVPFXNDHE-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H
• Isomeric SMILES: CC1=NSC(=C1)N.Cl
• WGK Germany: 3
• Molecular Weight: 150.63
• Reaxy-Rn: 3689447
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3689447&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: Aminothiazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-thiazolamine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminothiazoles. These are compounds containing a thiazole ring substituted by one or more amine groups.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 150.630 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.002 Da
• Monoisotopic Mass: 150.002 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.700
• 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: 2

XLogP3