n-Octyl caffeate - ≥98% , CAS No.478392-41-5

CAS: 478392-41-5 Cat. No.: O275144 Summenformel: C₁₇H₂₄O₄ Molekulargewicht: 292.37

GRADE & PURITY ≥98%

Synonyms

Octyl(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Übersicht

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyme

Octyl(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Potent antioxidant and iNOS inhibitor (IC 50 = 50 μM). Inhibits iron-catalyzed lipid peroxidation in vivo (IC 50 = 1 μM). Suppresses activation of c-Jun-N-terminal kinase and extracellular signal-regulated kinase (IC 50 = 50 μM). Chemopreventative agent.

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528770848
• Kanonisches Lächeln: CCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
• IUPAC Name: octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChIKey: RXIINIWPQBLXAP-PKNBQFBNSA-N
• INCHI: 1S/C17H24O4/c1-2-3-4-5-6-7-12-21-17(20)11-9-14-8-10-15(18)16(19)13-14/h8-11,13,18-19H,2-7,12H2,1H3/b11-9+
• Isomere SMILES: CCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
• Molekulargewicht: 292.37
• Reaxy-Rn: 9862248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9862248&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Fatty alcohol esters Cinnamic acid esters Styrenes Catechols Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Fatty alcohol ester - Cinnamic acid ester - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO
• Molekulargewicht: 292.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 292.167 Da
• Monoisotopic Mass: 292.167 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 314.000
• 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