(6-aminopyridazin-3-yl)boronic acid

• ChemBase ID: 806697
• Molecular Formular: C4H6BN3O2
• Molecular Mass: 138.92034
• Monoisotopic Mass: 139.05530685
• SMILES: B(O)(O)c1nnc(cc1)N
• Canonical SMILES: OB(c1ccc(nn1)N)O
• InChI: InChI=1S/C4H6BN3O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2,9-10H,(H2,6,8)
• InChIKey: VLBFBJABSMEOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminopyridazin-3-yl)boronic acid
• IUPAC Traditional name: 6-aminopyridazin-3-ylboronic acid
• Synonyms: 6-AMINOPYRIDAZIN-3-YL-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9887433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39072463
• LogD (pH = 7.4): -0.48778993
• Log P: -0.3886
• Molar Refractivity: 33.6373 cm^3
• Polarizability: 12.960492 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%