5-(dihydroxyboranyl)thiophene-2-carboxylic acid

• ChemBase ID: 32660
• Molecular Formular: C5H5BO4S
• Molecular Mass: 171.9668
• Monoisotopic Mass: 172.00016004
• SMILES: c1(ccc(s1)B(O)O)C(=O)O
• Canonical SMILES: OB(c1ccc(s1)C(=O)O)O
• InChI: InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)
• InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)thiophene-2-carboxylic acid
• Synonyms: 2-Carboxythiophene-5-boronic acid; 5-(dihydroxyboryl)-2-thiophenecarboxylic acid; 5-(Dihydroxyboryl)thiophene-2-carboxylic acid; 5-Carboxythiophene-2-boronic acid

Database IDs

• CAS Number: 465515-31-5
• MDL Number: MFCD02323211
• PubChem SID: 160995967
• PubChem CID: 2779807

CALCULATED PROPERTIES

• Acid pKa: 3.2831657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3030586
• LogD (pH = 7.4): -2.7204878
• Log P: 0.9028
• Molar Refractivity: 33.9095 cm^3
• Polarizability: 14.725037 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%