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

• ChemBase ID: 88285
• Molecular Formular: C10H14BNO4S
• Molecular Mass: 255.09846
• Monoisotopic Mass: 255.07365933
• SMILES: B(c1ccc(cc1)S(=O)(=O)N1CCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N1CCCC1)O
• InChI: InChI=1S/C10H14BNO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6,13-14H,1-2,7-8H2
• InChIKey: LSQCNEYLDWKDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: 4-(PYRROLIDINYLSULFONYL)PHENYLBORONIC ACID; 4-(1-Pyrrolidinylsulfonyl)phenylboronic acid; 4-(1-Pyrrolidinylsulfonyl)benzeneboronic acid; 4-(Pyrrolidin-1-ylsulphonyl)benzeneboronic acid 97%; 4-(1-吡咯烷基磺酰基)苯硼酸

Database IDs

• CAS Number: 486422-57-5
• MDL Number: MFCD06659847
• PubChem SID: 162075262
• PubChem CID: 10400111

CALCULATED PROPERTIES

• Acid pKa: 8.461018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0911278
• LogD (pH = 7.4): 1.0556
• Log P: 1.0916
• Molar Refractivity: 60.0958 cm^3
• Polarizability: 25.485292 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-277°C; 275-277°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%