Piperonylic Acid - ≥98% , CAS No.94-53-1

CAS: 94-53-1 Cat. No.: P160472 Fórmula: C₈H₆O₄ Peso molecular: 166.13 Beilstein Registry Number: 150206 Número CE: 202-342-8 PubChem CID: 7196

GRADE & PURITY ≥98%

Synonyms

P0459 | KBioSS_001644 | Spectrum3_001022 | 1,3-benzodioxole-5-carbonsäure | Benzo[d][I,3]dioxole-5-carboxylic acid | STK397540 | AKOS000113163 | DTXSID6059104 | InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) | 1,3-Benzodioxole-5-carboxy

Storage

Room temperature

Shipped In

Normal

Visão geral

Product Application：

Piperonylic acid is used as pharmaceutical intermediate.

Specifications

Sinónimos

P0459 | KBioSS_001644 | Spectrum3_001022 | 1,3-benzodioxole-5-carbonsäure | Benzo[d][I,3]dioxole-5-carboxylic acid | STK397540 | AKOS000113163 | DTXSID6059104 | InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) | 1,3-Benzodioxole-5-carboxy

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488180330

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180330

Sorrisos canónicos

C1OC2=C(O1)C=C(C=C2)C(=O)O

IUPAC Name

1,3-benzodioxole-5-carboxylic acid

InChIKey

VDVJGIYXDVPQLP-UHFFFAOYSA-N

INCHI

1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

SMILES isoméricas

C1OC2=C(O1)C=C(C=C2)C(=O)O

WGK Alemanha

3

RTECS

DF4912765

PubChem CID

7196

Peso molecular

166.13

Beilstein

150206

Reaxy-Rn

150206

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three 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

Alvos associados (humanos)

P2RX5 Tchem P2X purinoceptor 5 (52 Activities)

Discover Target: P2RX5

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

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Alvos associados (não humanos)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

CYP73A16 Trans-cinnamate 4-monooxygenase (45 Activities)

Discover Target: CYP73A16

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

Hylobius abietis (106 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water.
• Ponto de fusão (°C): 230-235°C
• Peso molecular: 166.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 94-53-1, the molecular formula is C8H6O4, and the molecular weight is 166.13 g/mol. InChIKey VDVJGIYXDVPQLP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.