4-IsothiazolaMine,hydrochloride - ≥95% , CAS No.64527-29-3

CAS: 64527-29-3 Cat. No.: I304272 Molecular Weight: 136.5 EC Number: 874-237-0

GRADE & PURITY ≥95%

Synonyms

ISOTHIAZOL-4-AMINE HCL | 1,2-Thiazol-4-amine hydrochloride (1:1) | 4-IsothiazolaMine,hydrochloride(1 | MFCD18914401 | 1,2-thiazol-4-amine;hydrochloride | EN300-267377 | Isothiazol-4-aminehydrochloride | 1,2-Thiazol-4-amine--hydrogen chloride (1/1) | DTXSI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ISOTHIAZOL-4-AMINE HCL | 1, 2-Thiazol-4-amine hydrochloride (1:1) | 4-IsothiazolaMine, hydrochloride(1 | MFCD18914401 | 1, 2-thiazol-4-amine;hydrochloride | EN300-267377 | Isothiazol-4-aminehydrochloride | 1, 2-Thiazol-4-amine--hydrogen chloride (1/1) | DTXSI

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201613
• Canonical Smiles: C1=C(C=NS1)N.Cl
• IUPAC Name: 1,2-thiazol-4-amine;hydrochloride
• InChIKey: HZDCYJWMJZADPX-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2S.ClH/c4-3-1-5-6-2-3;/h1-2H,4H2;1H
• Isomeric SMILES: C1=C(C=NS1)N.Cl
• Molecular Weight: 136.5
• Reaxy-Rn: 3985866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3985866&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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-thiazolamine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - 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: 136.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.986 Da
• Monoisotopic Mass: 135.986 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 48.100
• 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: 2

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