[4-(1,3-thiazolidine-3-carbonyl)phenyl]boronic acid

• ChemBase ID: 88661
• Molecular Formular: C10H12BNO3S
• Molecular Mass: 237.08318
• Monoisotopic Mass: 237.06309465
• SMILES: B(c1ccc(cc1)C(=O)N1CCSC1)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)N1CSCC1
• InChI: InChI=1S/C10H12BNO3S/c13-10(12-5-6-16-7-12)8-1-3-9(4-2-8)11(14)15/h1-4,14-15H,5-7H2
• InChIKey: RMOBLFQUVHBXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,3-thiazolidine-3-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1,3-thiazolidine-3-carbonyl)phenylboronic acid
• Synonyms: 4-(1,3-Thiazolidin-3-ylcarbonyl)benzeneboronic acid 97%; 4-(3-Thiazolidinylcarbonyl)phenylboronic acid; 4-(3-Thiazolidinylcarbonyl)benzeneboronic acid; 4-(3-噻唑烷基羰基)苯硼酸

Database IDs

• CAS Number: 850589-33-2
• MDL Number: MFCD04115680
• PubChem SID: 162075582
• PubChem CID: 44119551

CALCULATED PROPERTIES

• Acid pKa: 8.592505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.357751
• LogD (pH = 7.4): 1.3312212
• Log P: 1.3581
• Molar Refractivity: 59.7761 cm^3
• Polarizability: 24.244665 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150°C; 146-150°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%