[5-(ethoxycarbonyl)thiophen-2-yl]boronic acid

• ChemBase ID: 804400
• Molecular Formular: C7H9BO4S
• Molecular Mass: 200.01996
• Monoisotopic Mass: 200.03146017
• SMILES: B(O)(O)c1sc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)B(O)O
• InChI: InChI=1S/C7H9BO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4,10-11H,2H2,1H3
• InChIKey: QEBDDYBJDARVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)thiophen-2-ylboronic acid
• Synonyms: 5-(ETHOXYCARBONYL)THIOPHENE-2-BORONIC ACID

Database IDs

• CAS Number: 1093120-64-9

CALCULATED PROPERTIES

• Acid pKa: 7.7164736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.874384
• LogD (pH = 7.4): 1.7065034
• Log P: 1.877
• Molar Refractivity: 43.4272 cm^3
• Polarizability: 18.585976 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%