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

• ChemBase ID: 88206
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: [nH]1c2c(c(ccc2)B(O)O)c(n1)C
• Canonical SMILES: OB(c1cccc2c1c(C)n[nH]2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-8-6(9(12)13)3-2-4-7(8)11-10-5/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: SRVMIYRNCHTCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-indazol-4-yl)boronic acid
• IUPAC Traditional name: 3-methyl-1H-indazol-4-ylboronic acid
• Synonyms: 3-Methyl-1H-indazole-4-boronic acid

Database IDs

• PubChem SID: 162104603
• PubChem CID: 44119474

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.472342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2318985
• LogD (pH = 7.4): 1.1972883
• Log P: 1.2324
• Molar Refractivity: 45.2101 cm^3
• Polarizability: 19.615116 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant