Sinapine - analytical standard, ≥98% , CAS No.18696-26-9

CAS: 18696-26-9 Cat. No.: S115694 Fórmula: C₁₆H₂₄N₁O₅ Peso molecular: 310.37 PubChem CID: 5280385

GRADE & PURITY Analytical standard, ≥98%

Synonyms

Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, choline ester | sinapin | Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl- | Sinapine thiocyanate | Choline 4-hydroxy-3,5-dimethoxycinnamate, 8CI | 2-((3-(4-Hydroxy-3,5-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, choline ester | sinapin | Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl- | Sinapine thiocyanate | Choline 4-hydroxy-3,5-dimethoxycinnamate, 8CI | 2-((3-(4-Hydroxy-3,5-

Especificações e pureza

analytical standard, ≥98%

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Analytical standard

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528775110
• Sorrisos canónicos: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
• IUPAC Name: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
• InChIKey: HUJXHFRXWWGYQH-UHFFFAOYSA-O
• INCHI: 1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
• SMILES isoméricas: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
• PubChem CID: 5280385
• Peso molecular: 310.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Methoxyphenols Dimethoxybenzenes Acyl cholines Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Fatty acid esters Tetraalkylammonium salts Enoate esters Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Amines Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Acyl choline - Anisole - Methoxybenzene - Phenol ether - Styrene - Phenoxy compound - Fatty acid ester - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Quaternary ammonium salt - Alpha,beta-unsaturated carboxylic ester - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organic salt - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• External Descriptors: a small molecule

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

Propriedades químicas e físicas

• Sensibilidade: light sensitive；Moisture sensitive
• Peso molecular: 310.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 310.165 Da
• Monoisotopic Mass: 310.165 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 1
• Complexity: 363.000
• 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

Referências

1. Lili Cao, Pengpeng Jia, Haotian Liu, Shengmei Kang, Shaotong Jiang, Min Pang.  (2023)  Effects of High-Canolol Phenolic Extracts on Fragrant Rapeseed Oil Quality and Flavor Compounds during Frying.  Foods,  12  (4): (827).  [PMID:36832902] [10.3390/foods12040827]