(1-methyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 69603
• Molecular Formular: C4H7BN2O2
• Molecular Mass: 125.92158
• Monoisotopic Mass: 126.06005787
• SMILES: n1(ncc(c1)B(O)O)C
• Canonical SMILES: Cn1ncc(c1)B(O)O
• InChI: InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
• InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-methylpyrazol-4-ylboronic acid
• Synonyms: 4-Borono-1-methyl-1H-pyrazole; (1-Methyl-1H-pyrazol-4-yl)boronic acid; 1-Methyl-1H-pyrazole-4-boronic acid; (1-methyl-1H-pyrazol-4-yl)boranediol

Database IDs

• CAS Number: 847818-55-7
• MDL Number: MFCD09414709
• PubChem SID: 162035329
• PubChem CID: 11263501

CALCULATED PROPERTIES

• Acid pKa: 8.201793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08719289
• LogD (pH = 7.4): -0.1496449
• Log P: -0.0863
• Molar Refractivity: 39.5069 cm^3
• Polarizability: 12.151413 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.29

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%