{1-[(tert-butoxy)carbonyl]-3-methyl-1H-pyrazol-5-yl}boronic acid

• ChemBase ID: 290707
• Molecular Formular: C9H15BN2O4
• Molecular Mass: 226.0374
• Monoisotopic Mass: 226.11248737
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c(B(O)O)c1
• Canonical SMILES: Cc1nn(c(c1)B(O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15BN2O4/c1-6-5-7(10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3
• InChIKey: JCGANVBFCXPIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-3-methyl-1H-pyrazol-5-yl}boronic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-5-methylpyrazol-3-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-3-methyl-1H-pyrazol-5-yl)boronic acid

Database IDs

• CAS Number: 1217501-27-3
• PubChem SID: 180676238
• PubChem CID: 53216326

CALCULATED PROPERTIES

• Acid pKa: 7.878791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0632981
• LogD (pH = 7.4): 0.941105
• Log P: 1.0651
• Molar Refractivity: 52.8352 cm^3
• Polarizability: 22.141506 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%