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

• ChemBase ID: 64811
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: c1(cc(c2[nH]ncc2c1)C)B(O)O
• Canonical SMILES: OB(c1cc(C)c2c(c1)cn[nH]2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-2-7(9(12)13)3-6-4-10-11-8(5)6/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: OASKWOXPDMPOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: 7-methyl-1H-indazol-5-ylboronic acid
• Synonyms: 7-Methyl-1H-indazole-5-boronic acid

Database IDs

• CAS Number: 1245816-07-2
• MDL Number: MFCD12028646
• PubChem SID: 162030550
• PubChem CID: 44119481

CALCULATED PROPERTIES

• Acid pKa: 8.687969
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5286998
• LogD (pH = 7.4): 1.5072954
• Log P: 1.529
• Molar Refractivity: 45.6598 cm^3
• Polarizability: 19.61139 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: 96%