GRADE & PURITY ≥98%

Synonyms

AKOS006345271 | FT-0728050 | Benzoic acid, 4-amino-3,5-dimethyl- | NSC 38033 | MFCD00047840 | NZEOOPXCKUWJDQ-UHFFFAOYSA-N | 4-Amino-3,5-dimethylbenzoicacid | EN300-246020 | SCHEMBL901041 | 4-amino-3,5-dimethylbenzoic acid | 4-AMINO-3,5-DIMETHYL-BENZOIC AC

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

AKOS006345271 | FT-0728050 | Benzoic acid, 4-amino-3, 5-dimethyl- | NSC 38033 | MFCD00047840 | NZEOOPXCKUWJDQ-UHFFFAOYSA-N | 4-Amino-3, 5-dimethylbenzoicacid | EN300-246020 | SCHEMBL901041 | 4-amino-3, 5-dimethylbenzoic acid | 4-AMINO-3, 5-DIMETHYL-BENZOIC AC

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC(=C1N)C)C(=O)O
• IUPAC Name: 4-amino-3,5-dimethylbenzoic acid
• InChIKey: NZEOOPXCKUWJDQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H,11,12)
• Isómeros SMILES: CC1=CC(=CC(=C1N)C)C(=O)O
• Peso molecular: 165.19
• Reaxy-Rn: 2804112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804112&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids m-Xylenes Benzoyl derivatives Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Xylene - M-xylene - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 165.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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