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2-methyl-2H-indazole-5-carboxylic acid - 97%, high purity , CAS No.1197943-94-4
Basic Description
Synonyms
2-METHYL-2H-INDAZOLE-5-CARBOXYLIC ACID | 1197943-94-4 | 2-METHYL-INDAZOLE-5-CARBOXYLIC ACID | 2-methylindazole-5-carboxylic acid | 2H-Indazole-5-carboxylic acid, 2-methyl- | MFCD15071450 | SCHEMBL1144800 | DTXSID70719874 | HNFGGBMTWQVAED-UHFFFAOYSA-N | AKOS024126650 | PB3175
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Benzenoids Pyrazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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.
Names and Identifiers
IUPAC Name
2-methylindazole-5-carboxylic acid
INCHI
InChI=1S/C9H8N2O2/c1-11-5-7-4-6(9(12)13)2-3-8(7)10-11/h2-5H,1H3,(H,12,13)
InChIKey
HNFGGBMTWQVAED-UHFFFAOYSA-N
Smiles
CN1C=C2C=C(C=CC2=N1)C(=O)O
Isomeric SMILES
CN1C=C2C=C(C=CC2=N1)C(=O)O
Molecular Weight
176.175
Reaxy-Rn
19904433
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19904433&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.170 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
176.059 Da
Monoisotopic Mass
176.059 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
220.000
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
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