[1-(2-methylpropyl)-1H-pyrazol-4-yl]boronic acid

• ChemBase ID: 289832
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: CC(C)Cn1ncc(B(O)O)c1
• Canonical SMILES: OB(c1cnn(c1)CC(C)C)O
• InChI: InChI=1S/C7H13BN2O2/c1-6(2)4-10-5-7(3-9-10)8(11)12/h3,5-6,11-12H,4H2,1-2H3
• InChIKey: ZNPDFJXJVSSPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 1-(2-methylpropyl)pyrazol-4-ylboronic acid
• Synonyms: (1-Isobutyl-1H-pyrazol-4-yl)boronic acid

Database IDs

• CAS Number: 929094-25-7
• MDL Number: MFCD09951916
• PubChem SID: 180675363
• PubChem CID: 45158883

CALCULATED PROPERTIES

• Acid pKa: 8.199126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1267045
• LogD (pH = 7.4): 1.0638921
• Log P: 1.1276
• Molar Refractivity: 53.2511 cm^3
• Polarizability: 17.645815 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%