(1H-pyrazol-3-yl)boronic acid hydrate

• ChemBase ID: 143531
• Molecular Formular: C3H7BN2O3
• Molecular Mass: 129.91028
• Monoisotopic Mass: 130.05497249
• SMILES: B(c1cc[nH]n1)(O)O.O
• Canonical SMILES: OB(c1cc[nH]n1)O.O
• InChI: InChI=1S/C3H5BN2O2.H2O/c7-4(8)3-1-2-5-6-3;/h1-2,7-8H,(H,5,6);1H2
• InChIKey: NXQCQMBEFQLICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-3-yl)boronic acid hydrate
• IUPAC Traditional name: 1H-pyrazol-3-ylboronic acid hydrate
• Synonyms: 1H-Pyrazol-3-ylboronic acid hydrate; 1H-Pyrazole-3-boronic acid hydrate

Database IDs

• MDL Number: MFCD11044442
• PubChem SID: 162237749
• PubChem CID: 46739739

CALCULATED PROPERTIES

• Acid pKa: 7.857261
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6638983
• LogD (pH = 7.4): 0.53628474
• Log P: 0.6658
• Molar Refractivity: 24.6044 cm^3
• Polarizability: 10.407356 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-93 °C; 90-95 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36/37
• 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

• Empirical Formula (Hill Notation): C3H5BN2O2 · xH2O

DETAILS

Sigma Aldrich - 720429

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of receiver-amplifier, self-immolative dendrimers as potential platform for self-triggered multiple-release prodrugs1
• Preparation of bifunctional water-soluble triazole-containing derivatives of ethyl(hydroxycamptothecin) via click chemistry and conjugation to monoclonal antibodies for anticancer therapy2
• Intermediate for synthesis of oligo(ethylene glycol)-terminated alkanethiol amides useful for biosensors3