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

• ChemBase ID: 57206
• Molecular Formular: C11H13BN2O2
• Molecular Mass: 216.04412
• Monoisotopic Mass: 216.10700807
• SMILES: n1(nc(cc1C)C)c1ccc(cc1)B(O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H13BN2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7,15-16H,1-2H3
• InChIKey: OJUOPNGDUVRDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1025495-85-5
• MDL Number: MFCD08572133
• PubChem SID: 162061969
• PubChem CID: 16640532

CALCULATED PROPERTIES

• Acid pKa: 8.995244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7790475
• LogD (pH = 7.4): 1.7696508
• Log P: 1.7805
• Molar Refractivity: 58.7064 cm^3
• Polarizability: 24.137362 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%