{1-[(tert-butoxy)carbonyl]-1H-pyrazol-4-yl}boronic acid

• ChemBase ID: 69193
• Molecular Formular: C8H13BN2O4
• Molecular Mass: 212.01082
• Monoisotopic Mass: 212.09683731
• SMILES: n1(ncc(c1)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnn(c1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14/h4-5,13-14H,1-3H3
• InChIKey: IUEPVMMFUSDDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-1H-pyrazol-4-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrazol-4-ylboronic acid
• Synonyms: N-Boc-1H-pyrazole-4-boronic acid; 1-(tert-Butoxycarbonyl)-1H-pyrazole-4-boronic acid; 1H-Pyrazole-4-boronic acid, N-BOC protected; 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid; N-Boc-1H-pyrazole-4-boronic acid; 1-叔丁氧基羰基-1H-吡唑-4-硼酸; N-Boc-1H-吡唑-4-硼酸

Database IDs

• CAS Number: 947533-31-5
• MDL Number: MFCD09951915
• PubChem SID: 162034922
• PubChem CID: 44118675

CALCULATED PROPERTIES

• Acid pKa: 7.986727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.950394
• LogD (pH = 7.4): 0.85221165
• Log P: 0.9518
• Molar Refractivity: 48.9904 cm^3
• Polarizability: 20.39025 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 95+%
• Empirical Formula (Hill Notation): C8H13BN2O4

DETAILS

Sigma Aldrich - 715263

Packaging
1 g in glass bottle
500 mg in glass bottle