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

• ChemBase ID: 64334
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: c12cnn(c1cccc2B(O)O)C
• Canonical SMILES: OB(c1cccc2c1cnn2C)O
• InChI: InChI=1S/C8H9BN2O2/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11/h2-5,12-13H,1H3
• InChIKey: MDEHELJMJCXYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001907-60-3
• MDL Number: MFCD09870045
• PubChem SID: 162030073
• PubChem CID: 44118212

CALCULATED PROPERTIES

• Acid pKa: 8.481827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0078466
• LogD (pH = 7.4): 0.9739182
• Log P: 1.0083
• Molar Refractivity: 55.8346 cm^3
• Polarizability: 19.614834 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%