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

• ChemBase ID: 64702
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: c1(ccc2[nH]ncc2c1C)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1C)cn[nH]2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-6-4-10-11-8(6)3-2-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: IZIRYCSGUBTOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: 4-methyl-1H-indazol-5-ylboronic acid
• Synonyms: 4-Methyl-1H-indazol-5-yl-5-boronic acid; (4-Methyl-1H-indazol-5-yl)boronic acid; 5-Borono-4-methyl-1H-indazole; 4-Methyl-1H-indazole-5-boronic acid

Database IDs

• CAS Number: 1245816-09-4
• MDL Number: MFCD12028644
• PubChem SID: 162030441
• PubChem CID: 44119479

CALCULATED PROPERTIES

• Acid pKa: 8.712206
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5287191
• LogD (pH = 7.4): 1.508446
• Log P: 1.529
• Molar Refractivity: 45.6598 cm^3
• Polarizability: 19.610895 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%