benzydamine N-oxide - ≥95% , CAS No.36504-71-9

CAS: 36504-71-9 Cat. No.: B1056711 Molecular Weight: 325.4 PubChem CID: 65465

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+](C)(CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3)[O-]
• IUPAC Name: 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine oxide
• InChIKey: VHKKEFPZHPEYJK-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
• Isomeric SMILES: C[N+](C)(CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3)[O-]
• PubChem CID: 65465
• Molecular Weight: 325.4

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: Alkyl aryl ethers Benzene and substituted derivatives Trialkyl amine oxides Pyrazoles Heteroaromatic compounds Trisubstituted amine oxides and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Trialkyl amine oxide - Heteroaromatic compound - Trisubstituted n-oxide - N-oxide - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 325.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 325.179 Da
• Monoisotopic Mass: 325.179 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 385.000
• 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