(1-methyl-1H-1,2,3-triazol-4-yl)boronic acid

• ChemBase ID: 814179
• Molecular Formular: C3H6BN3O2
• Molecular Mass: 126.90964
• Monoisotopic Mass: 127.05530685
• SMILES: B(O)(O)c1nnn(c1)C
• Canonical SMILES: OB(c1nnn(c1)C)O
• InChI: InChI=1S/C3H6BN3O2/c1-7-2-3(4(8)9)5-6-7/h2,8-9H,1H3
• InChIKey: MCSONEOVKCIUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,3-triazol-4-yl)boronic acid
• IUPAC Traditional name: 1-methyl-1,2,3-triazol-4-ylboronic acid
• Synonyms: 1-methyl-1H-1,2,3-triazol-4-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 7.4310417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.027134884
• LogD (pH = 7.4): -0.30783027
• Log P: -0.0221
• Molar Refractivity: 38.1774 cm^3
• Polarizability: 11.340239 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%