(2E,4E)-5-Phenyl-2,4-pentadienoic Acid - ≥98% , CAS No.28010-12-0

CAS: 28010-12-0 Cat. No.: E404888 Formula: C₁₁H₁₀O₂ Molecular Weight: 174.2 EC Number: 803-600-8

GRADE & PURITY ≥98%

Synonyms

cinnamylidene acetic acid | NCGC00095798-02 | (2E,4E)-5-phenyl-2,4-pentadienoic acid | J-507259 | SR-05000002408 | 5-PHENYLPENTA-2,4-DIENOICACID | BRD-K12345912-001-03-1 | NSC 109408 | NSC1778 | NSC-1778 | J-515930 | 1047682-56-3 | 2,4-Pentadienoicacid, 5

Storage

Room temperature

Overview

Maximum Absorption Wavelength:300(EtOH)nm

Specifications

Synonyms

cinnamylidene acetic acid | NCGC00095798-02 | (2E,4E)-5-phenyl-2,4-pentadienoic acid | J-507259 | SR-05000002408 | 5-PHENYLPENTA-2,4-DIENOICACID | BRD-K12345912-001-03-1 | NSC 109408 | NSC1778 | NSC-1778 | J-515930 | 1047682-56-3 | 2,4-Pentadienoicacid, 5

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Pubchem Sid

508806480

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508806480

Canonical Smiles

C1=CC=C(C=C1)C=CC=CC(=O)O

IUPAC Name

(2E,4E)-5-phenylpenta-2,4-dienoic acid

InChIKey

FEIQOMCWGDNMHM-KBXRYBNXSA-N

INCHI

1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+

Isomeric SMILES

C1=CC=C(C=C1)/C=C/C=C/C(=O)O

Molecular Weight

174.2

Reaxy-Rn

2042414

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042414&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Medium-chain fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain fatty acid - Styrene - Fatty acyl - Fatty acid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Associated Targets(Human)

PANC-1 (6144 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 168 °C
• Molecular Weight: 174.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 174.068 Da
• Monoisotopic Mass: 174.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1