1H-Indazole-3-carbaldehyde - ≥98% , CAS No.5235-10-9

CAS: 5235-10-9 Cat. No.: H589361 Molecular Weight: 146.15 EC Number: 684-466-6

GRADE & PURITY ≥98%

Synonyms

AC-8942 | Z1065726010 | J-505699 | (2-Methoxy-2-oxoethyl)triphenylphosphoniumbromide | A860976 | DTXSID40966732 | LCZC2731 | W-204290 | 3-FORMYLINDAZOLE | AM803998 | PS-4749 | Carbamic acid, (2-hydroxyethyl)-, 1,1-dimethylethyl ester | AM83863 | FT-060410

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AC-8942 | Z1065726010 | J-505699 | (2-Methoxy-2-oxoethyl)triphenylphosphoniumbromide | A860976 | DTXSID40966732 | LCZC2731 | W-204290 | 3-FORMYLINDAZOLE | AM803998 | PS-4749 | Carbamic acid, (2-hydroxyethyl)-, 1, 1-dimethylethyl ester | AM83863 | FT-060410

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

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: C1=CC2=C(NN=C2C=C1)C=O
• IUPAC Name: 2H-indazole-3-carbaldehyde
• InChIKey: VXOSGHMXAYBBBB-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
• Isomeric SMILES: C1=CC2=C(NN=C2C=C1)C=O
• Alternate CAS: 5235-10-9,89939-16-2
• Molecular Weight: 146.15
• Reaxy-Rn: 34459231
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34459231&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: Aryl-aldehydes Benzenoids Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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

• Sensitivity: air sensitive
• Molecular Weight: 146.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 146.048 Da
• Monoisotopic Mass: 146.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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