[2-(1H-imidazol-1-yl)pyrimidin-4-yl]boronic acid

• ChemBase ID: 804163
• Molecular Formular: C7H7BN4O2
• Molecular Mass: 189.96708
• Monoisotopic Mass: 190.06620588
• SMILES: B(O)(O)c1ccnc(n1)n1cncc1
• Canonical SMILES: OB(c1ccnc(n1)n1cncc1)O
• InChI: InChI=1S/C7H7BN4O2/c13-8(14)6-1-2-10-7(11-6)12-4-3-9-5-12/h1-5,13-14H
• InChIKey: LTKCLLZNJDNLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)pyrimidin-4-yl]boronic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)pyrimidin-4-ylboronic acid
• Synonyms: 2-(IMIDAZOL-1-YL)PYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.868082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0057552895
• LogD (pH = 7.4): 0.3708975
• Log P: 0.5196
• Molar Refractivity: 55.4757 cm^3
• Polarizability: 18.229565 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%