Methyl 5-fluoro-1H-indazole-3-carboxylate - ≥97% , CAS No.78155-73-4

CAS: 78155-73-4 Cat. No.: M335034 Molecular Weight: 194.16

GRADE & PURITY ≥97%

Synonyms

AMY10360 | METHYL 5-FLUORO-1H-INDAZOLE-3-CARBOXYLATE | MFCD07371576 | 5-Fluoro-2h-indazole-3-carboxylic acid methyl ester | DTXSID30506964 | SY020633 | SCHEMBL2536370 | YBMSTQBPEVBPRZ-UHFFFAOYSA-N | SB38739 | FT-0720339 | 5-Fluoro-1H-indazole-3-carboxylic

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AMY10360 | METHYL 5-FLUORO-1H-INDAZOLE-3-CARBOXYLATE | MFCD07371576 | 5-Fluoro-2h-indazole-3-carboxylic acid methyl ester | DTXSID30506964 | SY020633 | SCHEMBL2536370 | YBMSTQBPEVBPRZ-UHFFFAOYSA-N | SB38739 | FT-0720339 | 5-Fluoro-1H-indazole-3-carboxylic

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NNC2=C1C=C(C=C2)F
• IUPAC Name: methyl 5-fluoro-1H-indazole-3-carboxylate
• InChIKey: YBMSTQBPEVBPRZ-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=NNC2=C1C=C(C=C2)F
• Molecular Weight: 194.16
• Reaxy-Rn: 6722124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6722124&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: Pyrazole carboxylic acids and derivatives Benzenoids Aryl fluorides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Methyl ester - Pyrazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen 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

• Molecular Weight: 194.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.049 Da
• Monoisotopic Mass: 194.049 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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