(1,3-dimethyl-1H-indazol-7-yl)boronic acid

• ChemBase ID: 88225
• Molecular Formular: C9H11BN2O2
• Molecular Mass: 190.00684
• Monoisotopic Mass: 190.091358
• SMILES: n1(c2c(cccc2c(n1)C)B(O)O)C
• Canonical SMILES: OB(c1cccc2c1n(C)nc2C)O
• InChI: InChI=1S/C9H11BN2O2/c1-6-7-4-3-5-8(10(13)14)9(7)12(2)11-6/h3-5,13-14H,1-2H3
• InChIKey: FNYYEXREWPLXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-indazol-7-yl)boronic acid
• IUPAC Traditional name: 1,3-dimethylindazol-7-ylboronic acid
• Synonyms: 1,3-Dimethyl-1H-indazole-7-boronic acid

Database IDs

• PubChem SID: 162104562
• PubChem CID: 44119497

CALCULATED PROPERTIES

• Acid pKa: 8.466038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1784065
• LogD (pH = 7.4): 1.1432959
• Log P: 1.1789
• Molar Refractivity: 60.4261 cm^3
• Polarizability: 21.375698 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant