3,7-Dimethyl-1H-indazole-5-carboxylic acid - ≥98% , CAS No.1031417-75-0

CAS: 1031417-75-0 Cat. No.: D1327306 Peso molecular: 190.2 PubChem CID: 55271466

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC2=C(NN=C12)C)C(=O)O
• IUPAC Name: 3,7-dimethyl-2H-indazole-5-carboxylic acid
• InChIKey: ZPWKLSSETKSKAL-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-5-3-7(10(13)14)4-8-6(2)11-12-9(5)8/h3-4H,1-2H3,(H,11,12)(H,13,14)
• Isómeros SMILES: CC1=CC(=CC2=C(NN=C12)C)C(=O)O
• PubChem CID: 55271466
• Peso molecular: 190.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 190.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• 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