(3-methyl-1H-indazol-7-yl)boronic acid

• ChemBase ID: 88211
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: [nH]1c2c(cccc2B(O)O)c(n1)C
• Canonical SMILES: OB(c1cccc2c1[nH]nc2C)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-6-3-2-4-7(9(12)13)8(6)11-10-5/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: NOECVYNEVSUQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-indazol-7-yl)boronic acid
• IUPAC Traditional name: 3-methyl-1H-indazol-7-ylboronic acid
• Synonyms: 3-Methyl-1H-indazole-7-boronic acid

Database IDs

• PubChem SID: 162104560
• PubChem CID: 44119484

CALCULATED PROPERTIES

• Acid pKa: 8.477366
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2319083
• LogD (pH = 7.4): 1.197677
• Log P: 1.2324
• Molar Refractivity: 45.2101 cm^3
• Polarizability: 19.613083 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant