[4-(azetidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 298342
• Molecular Formular: C9H12BNO4S
• Molecular Mass: 241.07188
• Monoisotopic Mass: 241.05800927
• SMILES: B(O)(O)c1ccc(cc1)S(=O)(=O)N1CCC1
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N1CCC1)O
• InChI: InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
• InChIKey: IOGLONDWRZETTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(azetidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(azetidine-1-sulfonyl)phenylboronic acid
• Synonyms: 4-(1-Azetidinylsulfonyl)phenylboronic acid; 1-(4-Boronophenylsulfonyl)azetidine; 4-(1-Azetidinylsulfonyl)benzeneboronic acid; 1-(4-BORONOPHENYLSULFONYL)AZETIDINE; 4-(1-丫啶基磺酰基)苯硼酸

Database IDs

• CAS Number: 871329-68-9
• MDL Number: MFCD07363756
• PubChem SID: 180683873
• PubChem CID: 44886919

CALCULATED PROPERTIES

• Acid pKa: 8.461005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6398277
• LogD (pH = 7.4): 0.604299
• Log P: 0.6403
• Molar Refractivity: 55.4512 cm^3
• Polarizability: 23.655016 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°C

Safety Information

• 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: 96%; 98%