[2-(ethoxycarbonyl)furan-3-yl]boronic acid

• ChemBase ID: 291133
• Molecular Formular: C7H9BO5
• Molecular Mass: 183.95436
• Monoisotopic Mass: 184.05430379
• SMILES: O=C(c1c(B(O)O)cco1)OCC
• Canonical SMILES: CCOC(=O)c1occc1B(O)O
• InChI: InChI=1S/C7H9BO5/c1-2-12-7(9)6-5(8(10)11)3-4-13-6/h3-4,10-11H,2H2,1H3
• InChIKey: HKNNWKBXXSBMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethoxycarbonyl)furan-3-yl]boronic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)furan-3-ylboronic acid
• Synonyms: (2-(Ethoxycarbonyl)furan-3-yl)boronic acid

Database IDs

• CAS Number: 1150114-62-7
• MDL Number: MFCD12025973
• PubChem SID: 180676664
• PubChem CID: 46739469

CALCULATED PROPERTIES

• Acid pKa: 7.6978154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0755695
• LogD (pH = 7.4): 0.9015921
• Log P: 1.0783
• Molar Refractivity: 39.7683 cm^3
• Polarizability: 16.79951 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%