(7-Methoxy-1-methyl-1H-indazol-5-yl)-methanol - ≥97% , CAS No.1373223-06-3

CAS: 1373223-06-3 Cat. No.: M1289463 Molecular Weight: 192.21 PubChem CID: 74891388

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C=C2OC)CO)C=N1
• IUPAC Name: (7-methoxy-1-methylindazol-5-yl)methanol
• InChIKey: XOHMIYCYXMDEIZ-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O2/c1-12-10-8(5-11-12)3-7(6-13)4-9(10)14-2/h3-5,13H,6H2,1-2H3
• Isomeric SMILES: CN1C2=C(C=C(C=C2OC)CO)C=N1
• PubChem CID: 74891388
• Molecular Weight: 192.21

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: Anisoles Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyrazole - Azole - Heteroaromatic compound - Azacycle - Ether - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - 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: 192.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.09 Da
• Monoisotopic Mass: 192.09 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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