[5-(ethoxycarbonyl)thiophen-3-yl]boronic acid

• ChemBase ID: 75698
• Molecular Formular: C7H9BO4S
• Molecular Mass: 200.01996
• Monoisotopic Mass: 200.03146017
• SMILES: s1c(cc(c1)B(O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(c1)B(O)O
• InChI: InChI=1S/C7H9BO4S/c1-2-12-7(9)6-3-5(4-13-6)8(10)11/h3-4,10-11H,2H2,1H3
• InChIKey: FIVYXNYCQWBICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)thiophen-3-yl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)thiophen-3-ylboronic acid
• Synonyms: Ethyl 4-boronothiophene-2-carboxylate; 5-(Ethoxycarbonyl)thiophene-3-boronic acid

Database IDs

• MDL Number: MFCD09800891
• PubChem SID: 162040616
• PubChem CID: 44118617

CALCULATED PROPERTIES

• Acid pKa: 8.251995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9517361
• LogD (pH = 7.4): 1.8956462
• Log P: 1.9525
• Molar Refractivity: 44.2673 cm^3
• Polarizability: 18.587303 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant