2-(3-Ethoxy-4-ethoxycarbonylphenyl)acetic Acid - ≥98% , CAS No.99469-99-5

CAS: 99469-99-5 Cat. No.: E156302 Summenformel: C₁₃H₁₆O₅ Molekulargewicht: 252.27 EG-Nummer: 427-630-2

GRADE & PURITY ≥98%

Synonyms

A24998 | PS-7455 | (3-Ethoxy-4-(ethoxycarbonyl)phenyl)acetic acid | 3-ETHOXY-4-(ETHOXYCARBONYL)BENZENEACETIC ACID | REPAGLINIDE IMPURITY B [EP IMPURITY] | 4-Ethoxycaybonyl-3-ethoxyphenyiaceticacid | 3-ethoxy-4-(ethoxycarbonyl)phenyl acetic acid | Diamylni

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

A24998 | PS-7455 | (3-Ethoxy-4-(ethoxycarbonyl)phenyl)acetic acid | 3-ETHOXY-4-(ETHOXYCARBONYL)BENZENEACETIC ACID | REPAGLINIDE IMPURITY B [EP IMPURITY] | 4-Ethoxycaybonyl-3-ethoxyphenyiaceticacid | 3-ethoxy-4-(ethoxycarbonyl)phenyl acetic acid | Diamylni

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488196549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196549
• Kanonisches Lächeln: CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
• IUPAC Name: 2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid
• InChIKey: OTGSESBEJUHCES-UHFFFAOYSA-N
• INCHI: 1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• Isomere SMILES: CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
• Molekulargewicht: 252.27
• Reaxy-Rn: 8210175
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8210175&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 78-82°C
• Molekulargewicht: 252.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 252.1 Da
• Monoisotopic Mass: 252.1 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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

Häufig gestellte Fragen

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.

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 99469-99-5, the molecular formula is C13H16O5, and the molecular weight is 252.27 g/mol. InChIKey OTGSESBEJUHCES-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.