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

• ChemBase ID: 290382
• Molecular Formular: C13H14BNO4S
• Molecular Mass: 291.13056
• Monoisotopic Mass: 291.07365933
• SMILES: O=C(NCc1ccc(B(O)O)s1)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCc1ccc(s1)B(O)O
• InChI: InChI=1S/C13H14BNO4S/c16-13(19-9-10-4-2-1-3-5-10)15-8-11-6-7-12(20-11)14(17)18/h1-7,17-18H,8-9H2,(H,15,16)
• InChIKey: SQIAUEBFZXVDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(benzyloxy)carbonyl]amino}methyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-({[(benzyloxy)carbonyl]amino}methyl)thiophen-2-ylboronic acid
• Synonyms: (5-((((Benzyloxy)carbonyl)amino)methyl)thiophen-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-33-2
• PubChem SID: 180675913
• PubChem CID: 46738982

CALCULATED PROPERTIES

• Acid pKa: 7.95632
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7310922
• LogD (pH = 7.4): 2.6266003
• Log P: 2.7326
• Molar Refractivity: 70.8067 cm^3
• Polarizability: 29.24964 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%