7-Benzyloxy-1H-indazole-3-carboxylic acid - ≥96% , CAS No.177941-17-2

CAS: 177941-17-2 Cat. No.: B336761 Molecular Weight: 268.272

GRADE & PURITY ≥96%

Synonyms

7-Benzyloxy-1h-indazole-3-carboxylicacid | A812312 | ethyl-1-methyl-5-propyl-1h-pyrazole-3-carboxylate | AB22145 | 7-phenylmethoxy-1H-indazole-3-carboxylic acid | SCHEMBL8715749 | DTXSID90614418 | 7-(benzyloxy)-1H-indazole-3-carboxylic acid | AKOS01600446

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

7-Benzyloxy-1h-indazole-3-carboxylicacid | A812312 | ethyl-1-methyl-5-propyl-1h-pyrazole-3-carboxylate | AB22145 | 7-phenylmethoxy-1H-indazole-3-carboxylic acid | SCHEMBL8715749 | DTXSID90614418 | 7-(benzyloxy)-1H-indazole-3-carboxylic acid | AKOS01600446

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504768994
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768994
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC3=C2NN=C3C(=O)O
• IUPAC Name: 7-phenylmethoxy-1H-indazole-3-carboxylic acid
• InChIKey: ZFVAAEXVMARVQU-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3/c18-15(19)14-11-7-4-8-12(13(11)16-17-14)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC3=C2NN=C3C(=O)O
• Molecular Weight: 268.272
• Reaxy-Rn: 14080775
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14080775&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: Pyrazole carboxylic acids and derivatives Phenol ethers Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen 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: 268.270 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 268.085 Da
• Monoisotopic Mass: 268.085 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 344.000
• 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