Rhodblock 6 - ≥98% , CAS No.886625-06-5

CAS: 886625-06-5 Cat. No.: R1055778 Molecular Weight: 215.25 EC Number: 663-660-4 PubChem CID: 6466029

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(C1)C(=O)NC2=CC3=C(C=C2)NN=C3
• IUPAC Name: N-(1H-indazol-5-yl)cyclobutanecarboxamide
• InChIKey: GXJXOQKXBIPBKB-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O/c16-12(8-2-1-3-8)14-10-4-5-11-9(6-10)7-13-15-11/h4-8H,1-3H2,(H,13,15)(H,14,16)
• Isomeric SMILES: C1CC(C1)C(=O)NC2=CC3=C(C=C2)NN=C3
• WGK Germany: 3
• PubChem CID: 6466029
• Molecular Weight: 215.25

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: N-arylamides Benzenoids Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - N-arylamide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - 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

• Molecular Weight: 215.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.106 Da
• Monoisotopic Mass: 215.106 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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