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

• ChemBase ID: 180452
• Molecular Formular: C9H14BN3O4
• Molecular Mass: 239.03616
• Monoisotopic Mass: 239.10773634
• SMILES: c1(ncc(cn1)B(O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C9H14BN3O4/c1-9(2,3)17-8(14)13-7-11-4-6(5-12-7)10(15)16/h4-5,15-16H,1-3H3,(H,11,12,13,14)
• InChIKey: IOLSSXXMDVLBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883231-25-2
• MDL Number: MFCD16251533
• PubChem SID: 164236362
• PubChem CID: 45489688

CALCULATED PROPERTIES

• Acid pKa: 8.077514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.97035867
• LogD (pH = 7.4): 0.8890503
• Log P: 0.9715
• Molar Refractivity: 57.506 cm^3
• Polarizability: 22.947393 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%