[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

• ChemBase ID: 306956
• Molecular Formular: C11H13BN2O2
• Molecular Mass: 216.04412
• Monoisotopic Mass: 216.10700807
• SMILES: n1(nc(cc1C)C)c1cc(B(O)O)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H13BN2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7,15-16H,1-2H3
• InChIKey: RBSKBRQNRWKHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)phenylboronic acid
• Synonyms: [3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

Database IDs

• CAS Number: 1025735-46-9
• MDL Number: MFCD08572151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7789284
• LogD (pH = 7.4): 1.7605482
• Log P: 1.7805
• Molar Refractivity: 58.7064 cm^3
• Polarizability: 24.136412 Å^3
• Polar Surface Area: 58.28 Å^2
• Acid pKa: 8.725784
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%