3-(1，3-benzodioxol-5-yl)-2-cyanoacrylic acid - ≥95% , CAS No.49711-55-9

CAS: 49711-55-9 Cat. No.: C709792 Molecular Weight: 217.18 EC Number: 635-800-4 PubChem CID: 5715288

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)O
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
• InChIKey: LJKHUTHWDPAAIA-FPYGCLRLSA-N
• INCHI: 1S/C11H7NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H,13,14)/b8-3+
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C(=O)O
• PubChem CID: 5715288
• Molecular Weight: 217.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acids Benzodioxoles Benzenoids Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Benzodioxole - Benzenoid - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 170°
• Molecular Weight: 217.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.038 Da
• Monoisotopic Mass: 217.038 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 367.000
• 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