(6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid

• ChemBase ID: 286937
• Molecular Formular: C14H22BN3O4
• Molecular Mass: 307.15318
• Monoisotopic Mass: 307.1703366
• SMILES: O=C(N1CCN(c2ccc(B(O)O)cn2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cn1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C14H22BN3O4/c1-14(2,3)22-13(19)18-8-6-17(7-9-18)12-5-4-11(10-16-12)15(20)21/h4-5,10,20-21H,6-9H2,1-3H3
• InChIKey: SYZMMRYQYWCLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridin-3-ylboronic acid
• Synonyms: (6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 919347-67-4
• MDL Number: MFCD09952037
• PubChem SID: 180672468
• PubChem CID: 53216586

CALCULATED PROPERTIES

• Acid pKa: 8.730123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6632469
• LogD (pH = 7.4): 1.831561
• Log P: 1.8547
• Molar Refractivity: 78.9392 cm^3
• Polarizability: 31.561956 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%