[4-(1H-pyrazol-1-ylmethyl)phenyl]boronic acid

• ChemBase ID: 12423
• Molecular Formular: C10H11BN2O2
• Molecular Mass: 202.01754
• Monoisotopic Mass: 202.091358
• SMILES: c1cnn(c1)Cc1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)Cn1cccn1)O
• InChI: InChI=1S/C10H11BN2O2/c14-11(15)10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7,14-15H,8H2
• InChIKey: XIYRZIBHPJLCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-ylmethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)phenylboronic acid
• Synonyms: 1H-Pyrazole-1-benzyl-4-boronic acid

Database IDs

• CAS Number: 852362-22-2
• MDL Number: MFCD06248750
• PubChem SID: 160975730
• PubChem CID: 3698707

CALCULATED PROPERTIES

• Acid pKa: 8.803726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6899623
• LogD (pH = 7.4): 1.6735762
• Log P: 1.6903
• Molar Refractivity: 64.1195 cm^3
• Polarizability: 21.692999 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%