(4-methyl-1H-indazol-6-yl)boronic acid

• ChemBase ID: 88210
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: [nH]1c2c(c(cc(c2)B(O)O)C)cn1
• Canonical SMILES: OB(c1cc(C)c2c(c1)[nH]nc2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-2-6(9(12)13)3-8-7(5)4-10-11-8/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: VHFOBCAEZFUDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-indazol-6-yl)boronic acid
• IUPAC Traditional name: 4-methyl-1H-indazol-6-ylboronic acid
• Synonyms: 4-Methyl-1H-indazole-6-boronic acid

Database IDs

• PubChem SID: 162104632
• PubChem CID: 44119482

CALCULATED PROPERTIES

• Acid pKa: 8.668375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5286877
• LogD (pH = 7.4): 1.5063317
• Log P: 1.529
• Molar Refractivity: 45.6598 cm^3
• Polarizability: 19.614248 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant