(1,7-dimethyl-1H-indazol-4-yl)boronic acid

• ChemBase ID: 88217
• Molecular Formular: C9H11BN2O2
• Molecular Mass: 190.00684
• Monoisotopic Mass: 190.091358
• SMILES: n1(c2c(ccc(c2cn1)B(O)O)C)C
• Canonical SMILES: OB(c1ccc(c2c1cnn2C)C)O
• InChI: InChI=1S/C9H11BN2O2/c1-6-3-4-8(10(13)14)7-5-11-12(2)9(6)7/h3-5,13-14H,1-2H3
• InChIKey: HMBKSPKUSLDUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,7-dimethyl-1H-indazol-4-yl)boronic acid
• IUPAC Traditional name: 1,7-dimethylindazol-4-ylboronic acid
• Synonyms: 1,7-Dimethyl-1H-indazole-4-boronic acid

Database IDs

• PubChem SID: 162104614
• PubChem CID: 44119489

CALCULATED PROPERTIES

• Acid pKa: 8.545937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4751031
• LogD (pH = 7.4): 1.4456793
• Log P: 1.4755
• Molar Refractivity: 60.8758 cm^3
• Polarizability: 21.379776 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant