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

• ChemBase ID: 65091
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: c1(ccc2[nH]nc(c2c1)C)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)c(C)n[nH]2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-7-4-6(9(12)13)2-3-8(7)11-10-5/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: MJPMZQXVUISBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: 3-methyl-1H-indazol-5-ylboronic acid
• Synonyms: 3-Methyl-1H-indazole-5-boronic acid; 3-Methyl-1H-indazol-5-yl-5-boronic acid

Database IDs

• CAS Number: 1245816-25-4
• MDL Number: MFCD12028643
• PubChem SID: 162030830
• PubChem CID: 44119478

CALCULATED PROPERTIES

• Acid pKa: 8.678537
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2320305
• LogD (pH = 7.4): 1.21023
• Log P: 1.2324
• Molar Refractivity: 45.2101 cm^3
• Polarizability: 19.609331 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%