(-)-4'-Methyltartranilic acid - ≥95% , CAS No.206761-78-6

CAS: 206761-78-6 Cat. No.: M1332066 Molecular Weight: 239.23 EC Number: 674-096-3 PubChem CID: 7018177

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC(=O)C(C(C(=O)O)O)O
• IUPAC Name: (2S,3S)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid
• InChIKey: XUPDOKFGWPFCPJ-IUCAKERBSA-N
• INCHI: 1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)[C@H]([C@@H](C(=O)O)O)O
• PubChem CID: 7018177
• Molecular Weight: 239.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Toluenes Beta hydroxy acids and derivatives Monosaccharides Fatty amides Alpha hydroxy acids and derivatives Secondary carboxylic acid amides Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Beta-hydroxy acid - Toluene - Alpha-hydroxy acid - Fatty amide - Hydroxy acid - Monosaccharide - Fatty acyl - Secondary alcohol - 1,2-diol - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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): 191-192°(
• Molecular Weight: 239.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 239.079 Da
• Monoisotopic Mass: 239.079 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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