[2-(propan-2-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 803631
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: B(O)(O)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)B(O)O)C
• InChI: InChI=1S/C7H11BN2O2/c1-5(2)7-9-3-6(4-10-7)8(11)12/h3-5,11-12H,1-2H3
• InChIKey: JVYHCLGHZUTXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-isopropylpyrimidin-5-ylboronic acid
• Synonyms: (2-ISOPROPYLPYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.161695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6194416
• LogD (pH = 7.4): 1.5513948
• Log P: 1.6204
• Molar Refractivity: 41.0936 cm^3
• Polarizability: 17.206997 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%