Ethyl trans-α-cyanocinnamate - ≥98% , CAS No.2169-69-9

CAS: 2169-69-9 Cat. No.: E168642 分子式: C₁₂H₁₁NO₂ 分子量: 201.22 EC番号: 634-979-6

GRADE & PURITY ≥98%

Synonyms

ethyl trans-a-cyanocinnamate | Cinnamic acid, alpha-cyano-, ethyl ester | MFCD00009137 | Ethyl 2-Cyano-3-phenylacrylate | alpha-Cyanocinnamic acid ethyl ester | J-014239 | SR-01000643371-1 | Ethyl (2E)-2-cyano-3-phenyl-2-propenoate # | benzylidene ethyl c

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

ethyl trans-a-cyanocinnamate | Cinnamic acid, alpha-cyano-, ethyl ester | MFCD00009137 | Ethyl 2-Cyano-3-phenylacrylate | alpha-Cyanocinnamic acid ethyl ester | J-014239 | SR-01000643371-1 | Ethyl (2E)-2-cyano-3-phenyl-2-propenoate # | benzylidene ethyl c

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 508812818
• カノニカル・スマイル: CCOC(=O)C(=CC1=CC=CC=C1)C#N
• IUPAC Name: ethyl (E)-2-cyano-3-phenylprop-2-enoate
• InChIKey: KCDAMWRCUXGACP-DHZHZOJOSA-N
• INCHI: 1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3/b11-8+
• 異性体SMILES: CCOC(=O)/C(=C/C1=CC=CC=C1)/C#N
• WGKドイツ: 3
• 分子量: 201.22
• Reaxy-Rn: 392174
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=392174&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Fatty acid esters Benzene and substituted derivatives Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

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作用メカニズム

化学的性質と物理的性質

• 引火点（°F）: 235.4 °F
• 引火点（°C）: 113 °C
• 沸点（°C）: 188°C/15mmHg
• 融点（°C）: 51-53 °C
• 分子量: 201.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 292.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1