5-Chloro-1H-indazole - ≥97% , CAS No.698-26-0

CAS: 698-26-0 Cat. No.: C186101 Molecular Weight: 152.6 EC Number: 211-812-1

GRADE & PURITY ≥97%

Synonyms

MFCD00022785 | 5-Chloro-1H-indazole, AldrichCPR | AM20041035 | BCP00023 | MFCD000022785 | NSC78434 | SCHEMBL3540025 | NSC 78434 | A847414 | BBL101056 | BRN 0003260 | STL554850 | 5-CHLORO(1H)INDAZOLE | 5-chloro-2H-indazole | AKOS005256008 | 1H-Indazole, 5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00022785 | 5-Chloro-1H-indazole, AldrichCPR | AM20041035 | BCP00023 | MFCD000022785 | NSC78434 | SCHEMBL3540025 | NSC 78434 | A847414 | BBL101056 | BRN 0003260 | STL554850 | 5-CHLORO(1H)INDAZOLE | 5-chloro-2H-indazole | AKOS005256008 | 1H-Indazole, 5-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184380
• Canonical Smiles: C1=CC2=C(C=C1Cl)C=NN2
• IUPAC Name: 5-chloro-1H-indazole
• InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)C=NN2
• Molecular Weight: 152.6
• Reaxy-Rn: 3260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3260&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: Benzenoids Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen 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

Associated Targets(Human)

NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)

Discover Target: NOS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 152.580 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.014 Da
• Monoisotopic Mass: 152.014 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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