Piperazine 3-(4-hydroxy-3-methoxyphenyl)acrylate - ≥98% , CAS No.171876-65-6

CAS: 171876-65-6 Cat. No.: P1013381 Molecular Weight: 280.32 EC Number: 805-535-0 PubChem CID: 45108237

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CC(=O)O)O.C1CNCCN1
• IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;piperazine
• InChIKey: MUQIDFWDLOFXEP-WGCWOXMQSA-N
• INCHI: 1S/C10H10O4.C4H10N2/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-2-6-4-3-5-1/h2-6,11H,1H3,(H,12,13);5-6H,1-4H2/b5-3+
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O)O.C1CNCCN1
• PubChem CID: 45108237
• Molecular Weight: 280.32

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: Hydroxycinnamic acids
• Alternative Parents: Cinnamic acids Coumaric acids and derivatives Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Piperazines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Ether - Secondary amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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

Chemical and Physical Properties

• Molecular Weight: 280.320 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 280.142 Da
• Monoisotopic Mass: 280.142 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 251.000
• 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: 2

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