(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid

• ChemBase ID: 291281
• Molecular Formular: C14H22BN3O4
• Molecular Mass: 307.15318
• Monoisotopic Mass: 307.1703366
• SMILES: O=C(N1CCN(c2ncccc2B(O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1B(O)O)OC(C)(C)C
• InChI: InChI=1S/C14H22BN3O4/c1-14(2,3)22-13(19)18-9-7-17(8-10-18)12-11(15(20)21)5-4-6-16-12/h4-6,20-21H,7-10H2,1-3H3
• InChIKey: RKPZJPDCQGDUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridin-3-ylboronic acid
• Synonyms: (2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1218790-78-3
• MDL Number: MFCD13195677
• PubChem SID: 180676812
• PubChem CID: 53216589

CALCULATED PROPERTIES

• Acid pKa: 8.457422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6137881
• LogD (pH = 7.4): 1.8134164
• Log P: 1.8547
• Molar Refractivity: 78.9392 cm^3
• Polarizability: 31.563274 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%