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

CAS: 7409-09-8 Cat. No.: E331267 分子式: C₉H₁₁NO₂ 分子量: 165.19 EC番号: 630-131-4

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

504761902

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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