[2-(piperidin-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807352
• Molecular Formular: C9H14BN3O2
• Molecular Mass: 207.03736
• Monoisotopic Mass: 207.1179071
• SMILES: B(O)(O)c1cnc(nc1)N1CCCCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCCCC1)O
• InChI: InChI=1S/C9H14BN3O2/c14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h6-7,14-15H,1-5H2
• InChIKey: JFPMJXGMHDIKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: (2-PIPERIDIN-1-YLPYRIMIDIN-5-YL)BORONIC ACID

Database IDs

• CAS Number: 1002128-86-0

CALCULATED PROPERTIES

• Acid pKa: 8.398545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1725168
• LogD (pH = 7.4): 1.1318849
• Log P: 1.1732
• Molar Refractivity: 53.7844 cm^3
• Polarizability: 21.38481 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%