[1-(3-methylbutyl)-1H-pyrazol-4-yl]boronic acid

• ChemBase ID: 293931
• Molecular Formular: C8H15BN2O2
• Molecular Mass: 182.0279
• Monoisotopic Mass: 182.12265813
• SMILES: CC(C)CCn1ncc(B(O)O)c1
• Canonical SMILES: OB(c1cnn(c1)CCC(C)C)O
• InChI: InChI=1S/C8H15BN2O2/c1-7(2)3-4-11-6-8(5-10-11)9(12)13/h5-7,12-13H,3-4H2,1-2H3
• InChIKey: RFMLXEBQNNMUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methylbutyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 1-(3-methylbutyl)pyrazol-4-ylboronic acid
• Synonyms: (1-Isopentyl-1H-pyrazol-4-yl)boronic acid

Database IDs

• CAS Number: 847818-58-0
• MDL Number: MFCD07781209
• PubChem SID: 180679462
• PubChem CID: 11423941

CALCULATED PROPERTIES

• Acid pKa: 8.19928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4507046
• LogD (pH = 7.4): 1.387913
• Log P: 1.4516
• Molar Refractivity: 57.9291 cm^3
• Polarizability: 19.482422 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%