N-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]glycine - ≥95% , CAS No.1353000-13-1

CAS: 1353000-13-1 Cat. No.: N958492 PubChem CID: 56724784

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(CC(=O)O)C1=NC2=C(S1)C=C(C=C2)OC(F)(F)F
• IUPAC Name: 2-[methyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]acetic acid
• InChIKey: UOAAZCDVNVZFPL-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N2O3S/c1-16(5-9(17)18)10-15-7-3-2-6(4-8(7)20-10)19-11(12,13)14/h2-4H,5H2,1H3,(H,17,18)
• Isomeric SMILES: CN(CC(=O)O)C1=NC2=C(S1)C=C(C=C2)OC(F)(F)F
• PubChem CID: 56724784

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzothiazoles Phenol ethers Dialkylarylamines 2-amino-1,3-thiazoles Heteroaromatic compounds Trihalomethanes Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 1,3-benzothiazole - Phenol ether - Dialkylarylamine - Benzenoid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Amino acid - Tertiary amine - Trihalomethane - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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

Chemical and Physical Properties

• Molecular Weight: 306.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 306.029 Da
• Monoisotopic Mass: 306.029 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 369.000
• 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