2-(((tert-Butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid - ≥98% , CAS No.71904-80-8

CAS: 71904-80-8 Cat. No.: A710588 Peso molecular: 258.3 Número EC: 689-879-5 PubChem CID: 10199046

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCC1=NC(=CS1)C(=O)O
• IUPAC Name: 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid
• InChIKey: RKTDDQLCSYDRLH-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
• Isómeros SMILES: CC(C)(C)OC(=O)NCC1=NC(=CS1)C(=O)O
• PubChem CID: 10199046
• Peso molecular: 258.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carbamic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 258.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 258.067 Da
• Monoisotopic Mass: 258.067 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 303.000
• 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