2-(dihydroxyboranyl)thiophene-3-carboxylic acid

• ChemBase ID: 101716
• Molecular Formular: C5H5BO4S
• Molecular Mass: 171.9668
• Monoisotopic Mass: 172.00016004
• SMILES: c1(c(B(O)O)scc1)C(=O)O
• Canonical SMILES: OB(c1sccc1C(=O)O)O
• InChI: InChI=1S/C5H5BO4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,9-10H,(H,7,8)
• InChIKey: CGKJHZDZZNMEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxyboranyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(dihydroxyboranyl)thiophene-3-carboxylic acid
• Synonyms: 2-(dihydroxyboryl)-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 519054-53-6
• MDL Number: MFCD03407366
• PubChem SID: 162089172
• PubChem CID: 2794616

CALCULATED PROPERTIES

• Acid pKa: 3.4778204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2685533
• LogD (pH = 7.4): -2.8283122
• Log P: 0.7496
• Molar Refractivity: 34.1254 cm^3
• Polarizability: 14.721025 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%; TECH