2-methyl-2H-indazole-3-carboxylic acid

• ChemBase ID: 88969
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c2ccccc2c(n1C)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H,1H3,(H,12,13)
• InChIKey: ABRISPFTOZIXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 2-methylindazole-3-carboxylic acid
• Synonyms: 2-Methyl-2H-indazole-3-carboxylic acid 97%; 2-methyl-2H-indazole-3-carboxylic acid; 2-Methyl-2H-indazole-3-carboxylic Acid; 2-Methylindazole-3-carboxylic Acid

Database IDs

• CAS Number: 34252-44-3
• MDL Number: MFCDN/A7368556; MFCD07368556
• PubChem SID: 162075855
• PubChem CID: 7060537

CALCULATED PROPERTIES

• Acid pKa: 3.2291687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8968933
• LogD (pH = 7.4): -2.0863593
• Log P: 1.354017
• Molar Refractivity: 58.1733 cm^3
• Polarizability: 18.746117 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 217-219°C; 232-235°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - M313460

A reagent used to synthesize 5-HT2A and 5-HT3 receptor ligands for use in treating CNS-related disorders.

REFERENCES

• Bermudez, J., et al.: J. Med. Chem., 33, 1924 (1990)