(1-methyl-1H-indazol-5-yl)boronic acid

• ChemBase ID: 64343
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: n1n(c2c(c1)cc(B(O)O)cc2)C
• Canonical SMILES: OB(c1ccc2c(c1)cnn2C)O
• InChI: InChI=1S/C8H9BN2O2/c1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h2-5,12-13H,1H3
• InChIKey: FPZFXDGMBDJLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: 1-methylindazol-5-ylboronic acid
• Synonyms: 1-Methyl-1H-indazol-5-yl-5-boronic acid; 5-Borono-1-methyl-1H-indazole; 1-Methyl-1H-indazole-5-boronic acid

Database IDs

• CAS Number: 590418-08-9
• MDL Number: MFCD09870052
• PubChem SID: 162030082
• PubChem CID: 22558910

CALCULATED PROPERTIES

• Acid pKa: 8.680754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0080096
• LogD (pH = 7.4): 0.98624104
• Log P: 1.0083
• Molar Refractivity: 55.8346 cm^3
• Polarizability: 19.609114 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%