(2-{bis[(tert-butoxy)carbonyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase ID: 180453
• Molecular Formular: C14H22BN3O6
• Molecular Mass: 339.15198
• Monoisotopic Mass: 339.16016584
• SMILES: c1(ncc(cn1)B(O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C14H22BN3O6/c1-13(2,3)23-11(19)18(12(20)24-14(4,5)6)10-16-7-9(8-17-10)15(21)22/h7-8,21-22H,1-6H3
• InChIKey: YFKDVHNYIKJGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{bis[(tert-butoxy)carbonyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-[bis(tert-butoxycarbonyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: 2-(N,N,-BisBoc-amino)pyrimidine-5-boronic acid

Database IDs

• CAS Number: 1360950-40-8
• PubChem SID: 164236363
• PubChem CID: 66545386

CALCULATED PROPERTIES

• Acid pKa: 7.967996
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9506321
• LogD (pH = 7.4): 1.8486058
• Log P: 1.9521
• Molar Refractivity: 80.7203 cm^3
• Polarizability: 32.948837 Å^3
• Polar Surface Area: 122.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true