Articainic acid - ≥95% , CAS No.114176-52-2

CAS: 114176-52-2 Cat. No.: A1339143 Fórmula: C₁₂H₁₈N₂O₃S Peso molecular: 270.35 PubChem CID: 163921

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)O

IUPAC Name

4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylic acid

InChIKey

LUPKINKNYDFRIB-UHFFFAOYSA-N

INCHI

1S/C12H18N2O3S/c1-4-5-13-8(3)11(15)14-9-7(2)6-18-10(9)12(16)17/h6,8,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)

SMILES isoméricas

CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)O

PubChem CID

163921

Peso molecular

270.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Alanine and derivatives Thiophene carboxylic acids N-arylamides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Alanine or derivatives - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - N-arylamide - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Propriedades químicas e físicas

• Peso molecular: 270.350 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 270.104 Da
• Monoisotopic Mass: 270.104 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1