(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807378
• Molecular Formular: C13H21BN4O4
• Molecular Mass: 308.14124
• Monoisotopic Mass: 308.16558557
• SMILES: B(O)(O)c1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H21BN4O4/c1-13(2,3)22-12(19)18-6-4-17(5-7-18)11-15-8-10(9-16-11)14(20)21/h8-9,20-21H,4-7H2,1-3H3
• InChIKey: IDJPIEOJGORRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyrimidin-5-ylboronic acid
• Synonyms: [2-(4-N-BOC-PIPERAZIN-1-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.396557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0144225
• LogD (pH = 7.4): 0.97360426
• Log P: 1.0151
• Molar Refractivity: 77.3929 cm^3
• Polarizability: 30.710758 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%