GRADE & PURITY ≥95%

Synonyms

W-206423 | SKABXDPLIJIWLR-UHFFFAOYSA-N | MFCD03426220 | 1H-Indazole-5-carboxylic acid ethyl ester | DTXSID90363575 | Indazole-5-carboxylic Acid Ethyl Ester | FS-2829 | BBL101555 | Ethyl Indazole-5-carboxylate | FT-0648002 | N-[3-(1,5-Disulfonaphthyl)]-N/'

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

W-206423 | SKABXDPLIJIWLR-UHFFFAOYSA-N | MFCD03426220 | 1H-Indazole-5-carboxylic acid ethyl ester | DTXSID90363575 | Indazole-5-carboxylic Acid Ethyl Ester | FS-2829 | BBL101555 | Ethyl Indazole-5-carboxylate | FT-0648002 | N-[3-(1, 5-Disulfonaphthyl)]-N/'

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191871
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191871
• Canonical Smiles: CCOC(=O)C1=CC2=C(C=C1)NN=C2
• IUPAC Name: ethyl 1H-indazole-5-carboxylate
• InChIKey: SKABXDPLIJIWLR-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)
• Isomeric SMILES: CCOC(=O)C1=CC2=C(C=C1)NN=C2
• Molecular Weight: 190.2
• Reaxy-Rn: 8682992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8682992&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 138 °C
• Molecular Weight: 190.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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