(2-Amino-4-methyl-1,3-thiazol-5-yl)acetic acid - ≥95% , CAS No.62556-93-8

CAS: 62556-93-8 Cat. No.: A1335367 Peso molecular: 172.2 PubChem CID: 22349658

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(SC(=N1)N)CC(=O)O
• IUPAC Name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetic acid
• InChIKey: LLGKNBNMTYLSJD-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2S/c1-3-4(2-5(9)10)11-6(7)8-3/h2H2,1H3,(H2,7,8)(H,9,10)
• Isómeros SMILES: CC1=C(SC(=N1)N)CC(=O)O
• PubChem CID: 22349658
• Peso molecular: 172.2

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: 2,4,5-trisubstituted thiazoles
• Alternative Parents: 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 172.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 172.031 Da
• Monoisotopic Mass: 172.031 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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