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

• ChemBase ID: 290692
• Molecular Formular: C10H16BNO5
• Molecular Mass: 241.04874
• Monoisotopic Mass: 241.11215302
• SMILES: O=C(NCc1ccc(B(O)O)o1)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(o1)CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H16BNO5/c1-10(2,3)17-9(13)12-6-7-4-5-8(16-7)11(14)15/h4-5,14-15H,6H2,1-3H3,(H,12,13)
• InChIKey: CBDGXXNRURJOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(tert-butoxy)carbonyl]amino}methyl)furan-2-yl]boronic acid
• IUPAC Traditional name: 5-{[(tert-butoxycarbonyl)amino]methyl}furan-2-ylboronic acid
• Synonyms: (5-(((tert-Butoxycarbonyl)amino)methyl)furan-2-yl)boronic acid

Database IDs

• CAS Number: 1072946-49-6
• PubChem SID: 180676223
• PubChem CID: 46738877

CALCULATED PROPERTIES

• Acid pKa: 7.585267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.930265
• LogD (pH = 7.4): 0.7161356
• Log P: 0.9338
• Molar Refractivity: 55.5941 cm^3
• Polarizability: 23.440788 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%