[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]boronic acid

• ChemBase ID: 57230
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: n1(nc(cc1C)C)c1cc(ccc1B(O)O)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)B(O)O
• InChI: InChI=1S/C12H15BN2O2/c1-8-4-5-11(13(16)17)12(6-8)15-10(3)7-9(2)14-15/h4-7,16-17H,1-3H3
• InChIKey: PBNRTWNGRDPMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-4-methylphenylboronic acid
• Synonyms: [2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-boronic acid; [2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]boronic acid

Database IDs

• CAS Number: 1287753-41-6
• MDL Number: MFCD08059989
• PubChem SID: 162061993
• PubChem CID: 25248077

CALCULATED PROPERTIES

• Acid pKa: 8.714062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2461116
• LogD (pH = 7.4): 2.2272146
• Log P: 2.2477
• Molar Refractivity: 63.7476 cm^3
• Polarizability: 25.905872 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false