(1,3-dimethyl-1H-indazol-5-yl)boronic acid

• ChemBase ID: 88218
• Molecular Formular: C9H11BN2O2
• Molecular Mass: 190.00684
• Monoisotopic Mass: 190.091358
• SMILES: n1(nc(c2cc(ccc12)B(O)O)C)C
• Canonical SMILES: OB(c1ccc2c(c1)c(C)nn2C)O
• InChI: InChI=1S/C9H11BN2O2/c1-6-8-5-7(10(13)14)3-4-9(8)12(2)11-6/h3-5,13-14H,1-2H3
• InChIKey: GEHXIYBDMKEJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-indazol-5-yl)boronic acid
• IUPAC Traditional name: 1,3-dimethylindazol-5-ylboronic acid
• Synonyms: 5-Borono-1,3-dimethyl-1H-indazole; 1,3-Dimethyl-1H-indazole-5-boronic acid

Database IDs

• MDL Number: MFCD12028654
• PubChem SID: 162075220
• PubChem CID: 44119490

CALCULATED PROPERTIES

• Acid pKa: 8.677879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1785536
• LogD (pH = 7.4): 1.1566975
• Log P: 1.1789
• Molar Refractivity: 60.4261 cm^3
• Polarizability: 21.371922 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold