6-Methyl-N1-(4-(pyridin-3-yl)thiazol-2-yl)benzene-1， 3-diamine - ≥97% , CAS No.660837-08-1

CAS: 660837-08-1 Cat. No.: M732089 Molecular Weight: 282.4 PubChem CID: 44249598

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N)NC2=NC(=CS2)C3=CN=CC=C3
• IUPAC Name: 4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
• InChIKey: JKQOCRHWVAAVFB-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)
• Isomeric SMILES: CC1=C(C=C(C=C1)N)NC2=NC(=CS2)C3=CN=CC=C3
• PubChem CID: 44249598
• Molecular Weight: 282.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Aminotoluenes
          • Level6 Diaminotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Aminotoluenes
• Direct Parent: Diaminotoluenes
• Alternative Parents: Aniline and substituted anilines 2,4-disubstituted thiazoles Pyridines and derivatives 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaminotoluene - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Pyridine - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Secondary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino 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: 282.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.094 Da
• Monoisotopic Mass: 282.094 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 314.000
• 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