3-Amino-2-hydroxy-N,N-dimethylbenzamide - ≥95% , CAS No.464913-11-9

CAS: 464913-11-9 Cat. No.: A728645 Molecular Weight: 180.20 EC Number: 889-518-3

GRADE & PURITY ≥95%

Synonyms

3-aMino-N,N-diMethylsalicylaMide | Benzamide, 3-amino-2-hydroxy-N,N-dimethyl-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-aMino-N, N-diMethylsalicylaMide | Benzamide, 3-amino-2-hydroxy-N, N-dimethyl-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Product Properties

• ALogP: -0.2

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1=C(C(=CC=C1)N)O
• IUPAC Name: 3-amino-2-hydroxy-N,N-dimethylbenzamide
• InChIKey: VLLMILLTHUWJHA-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-11(2)9(13)6-4-3-5-7(10)8(6)12/h3-5,12H,10H2,1-2H3
• Isomeric SMILES: CN(C)C(=O)C1=C(C(=CC=C1)N)O
• Molecular Weight: 180.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Aminosalicylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Aminosalicylic acids and derivatives
• Alternative Parents: Salicylamides Aminobenzamides Benzamides o-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Tertiary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminosalicylic acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Salicylamide - Benzamide - O-aminophenol - Aniline or substituted anilines - Aminophenol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Vinylogous acid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminosalicylic acids and derivatives. These are salicylic acids or derivatives carrying an amino group on the benzene ring.
• 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: 180.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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