(2-tert-butylpyrimidin-5-yl)boronic acid

• ChemBase ID: 803621
• Molecular Formular: C8H13BN2O2
• Molecular Mass: 180.01202
• Monoisotopic Mass: 180.10700807
• SMILES: B(O)(O)c1cnc(nc1)C(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1)C(C)(C)C)O
• InChI: InChI=1S/C8H13BN2O2/c1-8(2,3)7-10-4-6(5-11-7)9(12)13/h4-5,12-13H,1-3H3
• InChIKey: JPQQDGTWWIVYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-tert-butylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-tert-butylpyrimidin-5-ylboronic acid
• Synonyms: (2-TERT-BUTYLPYRIMIDIN-5-YL)BORANEDIOL

CALCULATED PROPERTIES

• Acid pKa: 8.154074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2845309
• LogD (pH = 7.4): 2.2153664
• Log P: 2.2855
• Molar Refractivity: 45.5946 cm^3
• Polarizability: 19.04289 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%