Ethyl-4-nitroindole-2-carboxylate - ≥95% , CAS No.4993-93-5

CAS: 4993-93-5 Cat. No.: E331013 Fórmula: C₁₁H₁₀N₂O₄ Peso molecular: 234.21

GRAU & PUREZA ≥95%

Synonyms

Ethyl 4-nitro-1H-indole-2-carboxylate # | Ethyl 4-nitroindole-2-carboxylate | ETHYL4-NITRO-1H-INDOLE-2-CARBOXYLATE | 4-nitro-1H-indole-2-carboxylic acid ethyl ester | AKOS002838735 | AS-47735 | 1H-Indole-2-carboxylic acid, 4-nitro-, ethyl ester | DTXSID20

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

Ethyl 4-nitro-1H-indole-2-carboxylate # | Ethyl 4-nitroindole-2-carboxylate | ETHYL4-NITRO-1H-INDOLE-2-CARBOXYLATE | 4-nitro-1H-indole-2-carboxylic acid ethyl ester | AKOS002838735 | AS-47735 | 1H-Indole-2-carboxylic acid, 4-nitro-, ethyl ester | DTXSID20

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

504758300

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758300

Sorrisos canónicos

CCOC(=O)C1=CC2=C(N1)C=CC=C2[N+](=O)[O-]

IUPAC Name

ethyl 4-nitro-1H-indole-2-carboxylate

InChIKey

LXUABEANNNKOLF-UHFFFAOYSA-N

INCHI

1S/C11H10N2O4/c1-2-17-11(14)9-6-7-8(12-9)4-3-5-10(7)13(15)16/h3-6,12H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC2=C(N1)C=CC=C2[N+](=O)[O-]

Peso molecular

234.21

Reaxy-Rn

234212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=234212&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Nitroaromatic compound - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 234.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.064 Da
• Monoisotopic Mass: 234.064 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 315.000
• 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