Methyl 3-Hydroxyindole-2-carboxylate - ≥97% , CAS No.31827-04-0

CAS: 31827-04-0 Cat. No.: M342050 分子式: C₁₀H₉NO₃ 分子量: 191.18

GRADE & PURITY ≥97%

Synonyms

2-[hydroxy(methoxy)methylidene]-1H-indol-3-one | BP-11111 | FT-0639000 | H-6358 | DTXSID10392549 | METHYL 3-HYDROXYINDOLE-2-CARBOXYLATE | F53546 | 3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER | EN300-49725 | SY358336 | BB 0257330 | 3-HO-ICA-OME | AK

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

同義語

2-[hydroxy(methoxy)methylidene]-1H-indol-3-one | BP-11111 | FT-0639000 | H-6358 | DTXSID10392549 | METHYL 3-HYDROXYINDOLE-2-CARBOXYLATE | F53546 | 3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER | EN300-49725 | SY358336 | BB 0257330 | 3-HO-ICA-OME | AK

仕様と純度

≥97%

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• パブケム・シド: 528759210
• カノニカル・スマイル: COC(=O)C1=C(C2=CC=CC=C2N1)O
• IUPAC Name: methyl 3-hydroxy-1H-indole-2-carboxylate
• InChIKey: GHRXPKBLHFSXTB-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8/h2-5,11-12H,1H3
• 異性体SMILES: COC(=O)C1=C(C2=CC=CC=C2N1)O
• 分子量: 191.18
• Reaxy-Rn: 170318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170318&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: Hydroxyindoles Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Vinylogous acids Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Hydroxyindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous acid - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 感度: light sensitive
• 分子量: 191.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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