trans-3-(3-Pyridyl)acrylic acid - ≥99% , CAS No.19337-97-4

CAS: 19337-97-4 Cat. No.: T138424 Molecular Weight: 149.15 Beilstein Registry Number: 113290 EC Number: 606-291-6 PubChem CID: 776396

GRADE & PURITY ≥99%

Synonyms

(E)-3-(pyridin-3-yl)acrylic acid | EN300-321405 | trans-3-(3-Pyridyl)acrylicacid | MFCD00006410 | VUVORVXMOLQFMO-ONEGZZNKSA- | (2E)-3-Pyridin-3-ylacrylic acid; 3-Pyridin-3-ylacrylic acid; trans-3-(3-Pyridyl)acrylic acid; trans-3-(Pyridin-3-yl)acrylic acid

Storage

Room temperature

Shipped In

Normal

Overview

General description：

trans-3-(3-Pyridyl)acrylic acid, a bifunctional ligand with both hard and soft coordination sites, is mainly used in constructing heterometallic complexes.

application：

trans-3-(3-Pyridyl)acrylic acid has been used as an organic linker to connect d and f block metals to form a 3D heterometallic coordination polymer with luminescence property. It may also be used in the synthesis of ethyl trans-3-(3-pyridyl)acrylate via esterification.

Specifications

Synonyms

(E)-3-(pyridin-3-yl)acrylic acid | EN300-321405 | trans-3-(3-Pyridyl)acrylicacid | MFCD00006410 | VUVORVXMOLQFMO-ONEGZZNKSA- | (2E)-3-Pyridin-3-ylacrylic acid; 3-Pyridin-3-ylacrylic acid; trans-3-(3-Pyridyl)acrylic acid; trans-3-(Pyridin-3-yl)acrylic acid

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C=CC(=O)O
• IUPAC Name: (E)-3-pyridin-3-ylprop-2-enoic acid
• InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
• INCHI: 1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
• Isomeric SMILES: C1=CC(=CN=C1)/C=C/C(=O)O
• WGK Germany: 3
• PubChem CID: 776396
• Molecular Weight: 149.15
• Beilstein: 113290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

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

Plasmodium falciparum (966862 Activities)

Explore this target

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): 232-235℃
• Molecular Weight: 149.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 149.048 Da
• Monoisotopic Mass: 149.048 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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