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

• ChemBase ID: 88269
• Molecular Formular: C10H9BN2O3S
• Molecular Mass: 248.06606
• Monoisotopic Mass: 248.04269356
• SMILES: B(c1cc(ccc1)C(=O)Nc1nccs1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)Nc1nccs1
• InChI: InChI=1S/C10H9BN2O3S/c14-9(13-10-12-4-5-17-10)7-2-1-3-8(6-7)11(15)16/h1-6,15-16H,(H,12,13,14)
• InChIKey: ORXREXRVDUFDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(1,3-thiazol-2-yl)carbamoyl]phenylboronic acid
• Synonyms: 3-(2-THIAZOLYL)AMINOCARBONYLPHENYLBORONIC ACID; 3-(2-Thiazolylaminocarbonyl)phenylboronic acid; 3-(2-Thiazolylcarbamoyl)benzeneboronic acid; 3-(1,3-Thiazol-2-ylcarbamoyl)benzeneboronic acid 97%; 3-(2-噻唑氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-34-9
• MDL Number: MFCD06659885
• PubChem SID: 162075248
• PubChem CID: 44119533

CALCULATED PROPERTIES

• Acid pKa: 8.597505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9551541
• LogD (pH = 7.4): 1.9289204
• Log P: 1.9555
• Molar Refractivity: 60.8187 cm^3
• Polarizability: 23.98342 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C; 218-222°C

Safety Information

• Storage Warning: Irritant
• 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%