2-(benzylamino)thiazole-5-carboxylate d'éthyle - ≥97% , CAS No.342394-00-7

CAS: 342394-00-7 Cat. No.: E701062 Formule: C₁₃H₁₄N₂O₂S Poids moléculaire: 262.33 PubChem CID: 2779643

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=CN=C(S1)NCC2=CC=CC=C2
• IUPAC Name: ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate
• InChIKey: HRPUUSIPGYVPBZ-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2S/c1-2-17-12(16)11-9-15-13(18-11)14-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
• Isomères SMILES: CCOC(=O)C1=CN=C(S1)NCC2=CC=CC=C2
• PubChem CID: 2779643
• Poids moléculaire: 262.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Benzylamines Secondary alkylarylamines 2,5-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Thiazolecarboxylic acid or derivatives - 2,5-disubstituted 1,3-thiazole - Secondary aliphatic/aromatic amine - 1,3-thiazol-2-amine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 262.330 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 262.078 Da
• Monoisotopic Mass: 262.078 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 270.000
• 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