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

CAS: 7409-09-8 Cat. No.: E331267 분자식: C₉H₁₁NO₂ 분자량: 165.19 EC 번호: 630-131-4

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

504761902

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

분자량

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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