Ethyl N-ethylanthranilate - ≥95% , CAS No.38446-21-8

CAS: 38446-21-8 Cat. No.: E1060419 분자식: C₁₁H₁₅NO₂ 분자량: 193.240 EC 번호: EINECS253-935-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CCNC1=CC=CC=C1C(=O)OCC
• IUPAC Name: ethyl 2-(ethylamino)benzoate
• InChIKey: VKRBJLSSQUIOHL-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3
• 분자량: 193.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Vinylogous amides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

화학 및 물리적 특성

• 분자량: 193.240 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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