{4-[(1,3-thiazol-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 75763
• Molecular Formular: C10H9BN2O3S
• Molecular Mass: 248.06606
• Monoisotopic Mass: 248.04269356
• SMILES: B(c1ccc(cc1)C(=O)Nc1nccs1)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)Nc1nccs1
• InChI: InChI=1S/C10H9BN2O3S/c14-9(13-10-12-5-6-17-10)7-1-3-8(4-2-7)11(15)16/h1-6,15-16H,(H,12,13,14)
• InChIKey: PXEKEOLNPCSWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1,3-thiazol-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(1,3-thiazol-2-yl)carbamoyl]phenylboronic acid
• Synonyms: 4-Borono-N-(1,3-thiazol-2-yl)benzamide; 4-(1,3-Thiazol-2-ylcarbamoyl)benzeneboronic acid; 4-(2-Thiazolylaminocarbonyl)phenylboronic acid; 4-(2-Thiazolylcarbamoyl)benzeneboronic acid; 4-(2-THIAZOLYL)AMINOCARBONYLPHENYLBORONIC ACID; 4-(2-噻唑基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-26-2
• MDL Number: MFCD06659877
• PubChem SID: 162040681
• PubChem CID: 44118748

CALCULATED PROPERTIES

• Acid pKa: 8.538607
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.955104
• LogD (pH = 7.4): 1.9251907
• Log P: 1.9555
• Molar Refractivity: 60.8187 cm^3
• Polarizability: 23.984264 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210°C; 206-210°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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+%; 98%