[(2,6-Dimethylphenyl)amino](oxo)acetic Acid - ≥98% , CAS No.2903-48-2

CAS: 2903-48-2 Cat. No.: D155293 Molecular Weight: 193.2 EC Number: 859-550-2

GRADE & PURITY ≥98%

Synonyms

DMPAO | Acetic acid, 2-[(2,6-dimethylphenyl)amino]-2-oxo- | 2-((2,6-Dimethylphenyl)amino)-2-oxoacetic acid | 2-(2,6-dimethylanilino)-2-oxoacetic acid | 2-(2,6-dimethylanilino)-2-oxo-acetic acid | J7KKT84Z1Z | A936377 | CVT-2537 | SEP-225,289 | Z424779524

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DMPAO | Acetic acid, 2-[(2, 6-dimethylphenyl)amino]-2-oxo- | 2-((2, 6-Dimethylphenyl)amino)-2-oxoacetic acid | 2-(2, 6-dimethylanilino)-2-oxoacetic acid | 2-(2, 6-dimethylanilino)-2-oxo-acetic acid | J7KKT84Z1Z | A936377 | CVT-2537 | SEP-225, 289 | Z424779524

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198780
• Canonical Smiles: CC1=C(C(=CC=C1)C)NC(=O)C(=O)O
• IUPAC Name: 2-(2,6-dimethylanilino)-2-oxoacetic acid
• InChIKey: JFTAPSBIODPQJN-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3/c1-6-4-3-5-7(2)8(6)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)C(=O)O
• Molecular Weight: 193.2
• Reaxy-Rn: 2645400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645400&ln=

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: Anilides m-Xylenes N-arylamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - N-arylamide - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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

• Melt Point(°C): 173 °C(dec.)
• Molecular Weight: 193.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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