(1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 19107
• Molecular Formular: C3H5BN2O2
• Molecular Mass: 111.895
• Monoisotopic Mass: 112.04440781
• SMILES: c1(n[nH]cc1)B(O)O
• Canonical SMILES: OB(c1cc[nH]n1)O
• InChI: InChI=1S/C3H5BN2O2/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6)
• InChIKey: NEUWPDLMDVINSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-5-yl)boronic acid; (1H-pyrazol-3-yl)boronic acid
• IUPAC Traditional name: 2H-pyrazol-3-ylboronic acid; 1H-pyrazol-3-ylboronic acid
• Synonyms: 1H-pyrazol-3-ylboronic acid; 1H-Pyrazole-5-boronic acid; 1H-Pyrazole-3-boronic acid hydrate; 1H-Pyrazole-3-boronic acid; 2H-Pyrazole-3-boronic acid; 5-Borono-1H-pyrazole; PYRAZOLE-3-BORONIC ACID; 1H-吡唑-3-硼酸水合物

Database IDs

• CAS Number: 1239363-47-3; 376584-63-3
• MDL Number: MFCD11044442; MFCD07368247; MFCD02020768
• PubChem SID: 160982414
• PubChem CID: 11251979

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: 85-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%