1,4-Phenylenediacrylic acid - ≥95% , CAS No.16323-43-6

CAS: 16323-43-6 Cat. No.: P167728 Molecular Weight: 218.21 EC Number: 240-399-0 PubChem CID: 759280

GRADE & PURITY ≥95%

Synonyms

P1309 | (2E,2'E)-3,3'-(1,4-Phenylene)bis[2-propenoicacid] | CAS-16323-43-6 | J-010023 | 1,4-Phenylenediacrylic acid | 2-Propenoic acid, 3,3'-(1,4-phenylene)bis-, (E,E)- | NCGC00091630-01 | 1,4-Phenylenediacrylic acid, 97% | 1,4-Benzenediacrylic acid | Q27

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

P1309 | (2E, 2'E)-3, 3'-(1, 4-Phenylene)bis[2-propenoicacid] | CAS-16323-43-6 | J-010023 | 1, 4-Phenylenediacrylic acid | 2-Propenoic acid, 3, 3'-(1, 4-phenylene)bis-, (E, E)- | NCGC00091630-01 | 1, 4-Phenylenediacrylic acid, 97% | 1, 4-Benzenediacrylic acid | Q27

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191428
• Canonical Smiles: C1=CC(=CC=C1C=CC(=O)O)C=CC(=O)O
• IUPAC Name: (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
• InChIKey: AAFXQFIGKBLKMC-KQQUZDAGSA-N
• INCHI: 1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)O)/C=C/C(=O)O
• WGK Germany: 3
• PubChem CID: 759280
• Molecular Weight: 218.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - 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 cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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): >300℃
• Molecular Weight: 218.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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