Mecarbinate - ≥99% , CAS No.15574-49-9

CAS: 15574-49-9 Cat. No.: M129363 分子式: C₁₃H₁₅NO₃ 分子量: 233.26 EC番号: 605-026-1

GRADE & PURITY ≥99%

Synonyms

SW219644-1 | 1,2-Dimethyl-5-hydroxyindole-3-Carboxylate Ethyl | 1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester | 5-Hydroxy-1,2-dimethylindole-3-carboxylic Acid Ethyl Ester | Dimecarbin;Dimecarbine;Dimekarbin | Oprea1_434116 | STK140169

Storage

Argon charged,Room temperature

Shipped In

Normal

概要

arbinate is a chemical intermediate of arbidol hydrochloride.

Specifications

同義語

SW219644-1 | 1,2-Dimethyl-5-hydroxyindole-3-Carboxylate Ethyl | 1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester | 5-Hydroxy-1,2-dimethylindole-3-carboxylic Acid Ethyl Ester | Dimecarbin;Dimecarbine;Dimekarbin | Oprea1_434116 | STK140169

仕様と純度

≥99%

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488190758
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488190758
• カノニカル・スマイル: CCOC(=O)C1=C(N(C2=C1C=C(C=C2)O)C)C
• IUPAC Name: ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
• InChIKey: YTBNTDMBGXAOCG-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
• 異性体SMILES: CCOC(=O)C1=C(N(C2=C1C=C(C=C2)O)C)C
• RTECS: NL6003600
• 分子量: 233.26
• Reaxy-Rn: 193275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=193275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Hydroxyindoles Indoles Pyrrole carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids N-methylpyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Hydroxyindole - N-alkylindole - Indole - Pyrrole-3-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - N-methylpyrrole - Substituted pyrrole - Benzenoid - Vinylogous amide - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 47 mg/mL (201 mM) ; Water <1 mg/mL (<1 mM) ; Ethanol <1 mg/mL (<1 mM)
• 感度: Air Sensitive
• 融点（°C）: 212 °C
• 分子量: 233.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 15574-49-9, the molecular formula is C13H15NO3, and the molecular weight is 233.26 g/mol. InChIKey YTBNTDMBGXAOCG-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.