Sinapine - 10mM in DMSO , CAS No.18696-26-9

CAS: 18696-26-9 Cat. No.: S580526 Formula: C₁₆H₂₄N₁O₅ Peso molecolare: 310.37 PubChem CID: 5280385

QUALITÀ & PUREZZA 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifiche

Sinonimi

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-

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Nomi e identificatori

Pubchem Sid

528775109

Sorrisi canonici

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

Isomeri SMILES

C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC

PubChem CID

5280385

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: light sensitive；Moisture sensitive
• Peso molecolare: 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