{2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807384
• Molecular Formular: C16H21BN4O2
• Molecular Mass: 312.17454
• Monoisotopic Mass: 312.17575633
• SMILES: B(O)(O)c1cnc(nc1)NC1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)NC1CCN(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C16H21BN4O2/c22-17(23)14-10-18-16(19-11-14)20-15-6-8-21(9-7-15)12-13-4-2-1-3-5-13/h1-5,10-11,15,22-23H,6-9,12H2,(H,18,19,20)
• InChIKey: KFWJMXXOAYNSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(1-BENZYLPIPERIDIN-4-YL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.134505
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4204028
• LogD (pH = 7.4): 0.34543034
• Log P: 0.7527806
• Molar Refractivity: 87.4713 cm^3
• Polarizability: 34.325916 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%