(5-formyl-4-methylthiophen-3-yl)boronic acid

• ChemBase ID: 32747
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: c1(c(c(cs1)B(O)O)C)C=O
• Canonical SMILES: O=Cc1scc(c1C)B(O)O
• InChI: InChI=1S/C6H7BO3S/c1-4-5(7(9)10)3-11-6(4)2-8/h2-3,9-10H,1H3
• InChIKey: IQSYUVVZXOQDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formyl-4-methylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-formyl-4-methylthiophen-3-ylboronic acid
• Synonyms: 2-Formyl-3-methylthiophene-4-boronic acid

Database IDs

• MDL Number: MFCD12026731
• PubChem SID: 160996054
• PubChem CID: 46736809

CALCULATED PROPERTIES

• Acid pKa: 8.277378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6043794
• LogD (pH = 7.4): 1.551283
• Log P: 1.6051
• Molar Refractivity: 39.1186 cm^3
• Polarizability: 15.939166 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false