4-(Benzo[d][1，3]dioxol-5-yl)thiazol-2-amine - ≥95% , CAS No.185613-91-6

CAS: 185613-91-6 Cat. No.: T698840 Molecular Weight: 220.25 EC Number: 672-116-5

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)N
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
• InChIKey: AKVSKDDSOWLASE-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2S/c11-10-12-7(4-15-10)6-1-2-8-9(3-6)14-5-13-8/h1-4H,5H2,(H2,11,12)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)N
• Molecular Weight: 220.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: 2,4-disubstituted thiazoles Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 2,4-disubstituted 1,3-thiazole - Benzenoid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Acetal - Azacycle - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 220.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 220.031 Da
• Monoisotopic Mass: 220.031 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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