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

• ChemBase ID: 88275
• Molecular Formular: C10H11BN2O3S
• Molecular Mass: 250.08194
• Monoisotopic Mass: 250.05834362
• SMILES: S1CCN=C1NC(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)NC1=NCCS1
• InChI: InChI=1S/C10H11BN2O3S/c14-9(13-10-12-5-6-17-10)7-1-3-8(4-2-7)11(15)16/h1-4,15-16H,5-6H2,(H,12,13,14)
• InChIKey: OJFHXSIPAXFCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850568-30-8
• MDL Number: MFCD06659881
• PubChem SID: 162075254
• PubChem CID: 44119534

CALCULATED PROPERTIES

• Acid pKa: 8.57735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4766108
• LogD (pH = 7.4): 1.5391642
• Log P: 1.5682
• Molar Refractivity: 62.3551 cm^3
• Polarizability: 25.007874 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252°C; 248-252°C°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%; 98%