4,5,6,7-tetrahydro-6-methylbenzo[d]thiazol-2-amine - ≥97% , CAS No.7496-50-6

CAS: 7496-50-6 Cat. No.: T697494 Molecular Weight: 168.26 EC Number: 849-069-6

GRADE & PURITY ≥97%

Synonyms

4,5,6,7-tetrahydro-6-methylbenzo[d]thiazol-2-amine

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

4, 5, 6, 7-tetrahydro-6-methylbenzo[d]thiazol-2-amine

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CCC2=C(C1)SC(=N2)N
• IUPAC Name: 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• InChIKey: PWQFLEIGKAIACN-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
• Isomeric SMILES: CC1CCC2=C(C1)SC(=N2)N
• Molecular Weight: 168.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Aminothiazoles
          • Level6 2-amino-1,3-thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Aminothiazoles
• Direct Parent: 2-amino-1,3-thiazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-thiazol-2-amine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-1,3-thiazoles. These are compounds containing a 1,3-thiazole ring substituted by an amine group at the 2-position.
• 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: 168.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.072 Da
• Monoisotopic Mass: 168.072 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1