4-fluoro-1H-indazole-5-carboxylic acid - ≥97% , CAS No.1041481-59-7

CAS: 1041481-59-7 Cat. No.: F171792 Peso molecular: 180.14 Número EC: 813-867-2

GRADE & PURITY ≥97%

Synonyms

MFCD11007930 | 4-Fluoro-1H-indazole-5-carboxylicacid | AMY2789 | DTXSID80624021 | 1041481-59-7 | AKOS006304176 | SCHEMBL2192636 | 5-Carboxy-4-fluoro-1H-indazole | 4-Fluoro-1H-indazole-5-carboxylic acid | SY097527 | 4-Fluoro (1H)indazole-5-carboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD11007930 | 4-Fluoro-1H-indazole-5-carboxylicacid | AMY2789 | DTXSID80624021 | 1041481-59-7 | AKOS006304176 | SCHEMBL2192636 | 5-Carboxy-4-fluoro-1H-indazole | 4-Fluoro-1H-indazole-5-carboxylic acid | SY097527 | 4-Fluoro (1H)indazole-5-carboxylic acid

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488200091
• Sonrisas canónicas: C1=CC2=C(C=NN2)C(=C1C(=O)O)F
• IUPAC Name: 4-fluoro-1H-indazole-5-carboxylic acid
• InChIKey: CLNSDURQQKBHKP-UHFFFAOYSA-N
• INCHI: 1S/C8H5FN2O2/c9-7-4(8(12)13)1-2-6-5(7)3-10-11-6/h1-3H,(H,10,11)(H,12,13)
• Isómeros SMILES: C1=CC2=C(C=NN2)C(=C1C(=O)O)F
• Peso molecular: 180.14
• Reaxy-Rn: 14371468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14371468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Indazoles 1-carboxy-2-haloaromatic compounds Aryl fluorides Vinylogous halides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzopyrazole - Indazole - 1-carboxy-2-haloaromatic compound - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 180.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 180.034 Da
• Monoisotopic Mass: 180.034 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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