{3-[(4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 89979
• Molecular Formular: C10H11BN2O3S
• Molecular Mass: 250.08194
• Monoisotopic Mass: 250.05834362
• SMILES: O=C(c1cccc(c1)B(O)O)NC1=NCCS1
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NC1=NCCS1
• InChI: InChI=1S/C10H11BN2O3S/c14-9(13-10-12-4-5-17-10)7-2-1-3-8(6-7)11(15)16/h1-3,6,15-16H,4-5H2,(H,12,13,14)
• InChIKey: JKXDTFJXMNWUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenylboronic acid
• Synonyms: N-(THIAZOLINE-2-YL) 3-BORONOBENZAMIDE; 3-[(4,5-Dihydrothiazol-2-yl)aminocarbonyl]phenylboronic acid; 3-(2-Thiazolinylcarbamoyl)benzeneboronic acid; (3-((4,5-Dihydrothiazol-2-yl)carbamoyl)phenyl)boronic acid; 3-[(4,5-Dihydrothiazol-2-yl)carbamoyl]benzeneboronic acid 97%; 3-(2-噻唑啉氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871333-06-1
• MDL Number: MFCD07363799
• PubChem SID: 162076834
• PubChem CID: 44119636

CALCULATED PROPERTIES

• Acid pKa: 8.602097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4780678
• LogD (pH = 7.4): 1.5406739
• Log P: 1.5682
• Molar Refractivity: 62.3551 cm^3
• Polarizability: 25.007065 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-240°C; 204-240°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%