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

• ChemBase ID: 290248
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: O=C(NCc1ccc(B(O)O)s1)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(s1)CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)12-6-7-4-5-8(17-7)11(14)15/h4-5,14-15H,6H2,1-3H3,(H,12,13)
• InChIKey: LCYICDNCCZCYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-39-3
• PubChem SID: 180675779
• PubChem CID: 46738981

CALCULATED PROPERTIES

• Acid pKa: 7.95632
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7882922
• LogD (pH = 7.4): 1.6838003
• Log P: 1.7898
• Molar Refractivity: 59.9997 cm^3
• Polarizability: 25.22334 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%