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

• ChemBase ID: 63224
• Molecular Formular: C4H7BN2O2
• Molecular Mass: 125.92158
• Monoisotopic Mass: 126.06005787
• SMILES: c1(ccnn1C)B(O)O
• Canonical SMILES: OB(c1ccnn1C)O
• InChI: InChI=1S/C4H7BN2O2/c1-7-4(5(8)9)2-3-6-7/h2-3,8-9H,1H3
• InChIKey: MGNBKNBEZGLHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 2-methylpyrazol-3-ylboronic acid
• Synonyms: (1-Methyl-1H-pyrazol-5-yl)-boronic acid; (1-methyl-1H-pyrazol-5-yl)boronic acid; 1-Methylpyrazole-5-boronic acid; (1-methyl-1H-pyrazol-5-yl)boranediol; 1-METHYL-1H-PYRAZOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 720702-41-0
• MDL Number: MFCD11053031
• PubChem SID: 162028963
• PubChem CID: 11182610

CALCULATED PROPERTIES

• Acid pKa: 8.698867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1438867
• LogD (pH = 7.4): -0.1647786
• Log P: -0.1436
• Molar Refractivity: 38.7602 cm^3
• Polarizability: 12.15199 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
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%