(5-formyl-3-methylthiophen-2-yl)boronic acid

• ChemBase ID: 291598
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: Cc1c(B(O)O)sc(C=O)c1
• Canonical SMILES: O=Cc1cc(c(s1)B(O)O)C
• InChI: InChI=1S/C6H7BO3S/c1-4-2-5(3-8)11-6(4)7(9)10/h2-3,9-10H,1H3
• InChIKey: LGUPYAAIBNFFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formyl-3-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-formyl-3-methylthiophen-2-ylboronic acid
• Synonyms: (5-Formyl-3-methylthiophen-2-yl)boronic acid; 5-FORMYL-3-METHYLTHIOPHENE-2-BORONIC ACID

Database IDs

• CAS Number: 1072952-28-3
• MDL Number: MFCD06657888
• PubChem SID: 180677129
• PubChem CID: 46739012

CALCULATED PROPERTIES

• Acid pKa: 7.955032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5280877
• LogD (pH = 7.4): 1.4232911
• Log P: 1.5296
• Molar Refractivity: 38.2785 cm^3
• Polarizability: 15.937807 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%