3-(2,3-Dimethoxyphenyl)propionic Acid - ≥96% , CAS No.10538-48-4

CAS: 10538-48-4 Cat. No.: D132097 Fórmula: (CH₃O)₂C₆H₃CH₂CH₂CO₂H Peso molecular: 210.23 Número EC: 691-930-1

GRADE & PURITY ≥96%

Synonyms

3-(2,3-Dimethoxyphenyl)propionic acid | 3-(2,3-Dimethoxy-phenyl)-propionic acid | HMS2389P13 | AS-63161 | SMR000068030 | EN300-12245 | EPLERENONE [MI] | Benzenepropanoic acid,2,3-dimethoxy- | FT-0636731 | MLS000058507 | SCHEMBL147685 | Oprea1_274093 | tol

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-(2,3-Dimethoxyphenyl)propionic acid | 3-(2,3-Dimethoxy-phenyl)-propionic acid | HMS2389P13 | AS-63161 | SMR000068030 | EN300-12245 | EPLERENONE [MI] | Benzenepropanoic acid,2,3-dimethoxy- | FT-0636731 | MLS000058507 | SCHEMBL147685 | Oprea1_274093 | tol

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

Pubchem Sid

488189449

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189449

Sonrisas canónicas

COC1=CC=CC(=C1OC)CCC(=O)O

IUPAC Name

3-(2,3-dimethoxyphenyl)propanoic acid

InChIKey

QPHAUUNQQLRYCJ-UHFFFAOYSA-N

INCHI

1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)

Isómeros SMILES

COC1=CC=CC(=C1OC)CCC(=O)O

WGK Alemania

3

Peso molecular

210.23

Reaxy-Rn

2940156

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2940156&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 64-68 °C (lit.)
• Peso molecular: 210.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 205.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 10538-48-4, the molecular formula is C11H14O4, and the molecular weight is 210.23 g/mol. InChIKey QPHAUUNQQLRYCJ-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.