(5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-yl)boronic acid

• ChemBase ID: 813434
• Molecular Formular: C13H11B2NO4S2
• Molecular Mass: 330.98274
• Monoisotopic Mass: 331.03156064
• SMILES: B(O)(O)c1sc(cc1)c1ncc(cc1)c1sc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(s1)c1ccc(cn1)c1ccc(s1)B(O)O)O
• InChI: InChI=1S/C13H11B2NO4S2/c17-14(18)12-5-3-10(21-12)8-1-2-9(16-7-8)11-4-6-13(22-11)15(19)20/h1-7,17-20H
• InChIKey: IBUNSZWVHJJZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-ylboronic acid
• Synonyms: 5-(5-[5-(DIHYDROXYBORYL)THIEN-2-YL]PYRIDIN-2-YL)THIEN-2-YLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.656697
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3654227
• LogD (pH = 7.4): 2.1575136
• Log P: 2.3688
• Molar Refractivity: 74.9921 cm^3
• Polarizability: 35.092464 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%