4-(Ethylamino)benzoic acid - ≥97% , CAS No.7409-09-8

CAS: 7409-09-8 Cat. No.: E331267 Fórmula: C₉H₁₁NO₂ Peso molecular: 165.19 Número EC: 630-131-4

CALIDAD & PUREZA ≥97%

Synonyms

4-(ethylamino)benzoic acid, AldrichCPR | SR-01000643679-1 | Z381340222 | EN300-153193 | W-204308 | 4-(ethylamino)benzoic acid | Benzoic acid, p-(ethylamino)- | Benzoic acid,4-(ethylamino)- | CK2248 | 4-ethylaminobenzoic acid | MFCD00102118 | SWXFMMWYVSYQG

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

4-(ethylamino)benzoic acid, AldrichCPR | SR-01000643679-1 | Z381340222 | EN300-153193 | W-204308 | 4-(ethylamino)benzoic acid | Benzoic acid, p-(ethylamino)- | Benzoic acid,4-(ethylamino)- | CK2248 | 4-ethylaminobenzoic acid | MFCD00102118 | SWXFMMWYVSYQG

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504761902

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504761902

Sonrisas canónicas

CCNC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-(ethylamino)benzoic acid

InChIKey

SWXFMMWYVSYQGF-UHFFFAOYSA-N

INCHI

1S/C9H11NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

Isómeros SMILES

CCNC1=CC=C(C=C1)C(=O)O

Peso molecular

165.19

Reaxy-Rn

2802763

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802763&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 Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 165.190 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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