[2-methyl-5-(pyrrolidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 92678
• Molecular Formular: C11H16BNO4S
• Molecular Mass: 269.12504
• Monoisotopic Mass: 269.0893094
• SMILES: N1(CCCC1)S(=O)(=O)c1cc(c(cc1)C)B(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)N1CCCC1)O
• InChI: InChI=1S/C11H16BNO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
• InChIKey: IWOBOEZYVVBMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-5-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-5-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: 1-[(3-Borono-4-methylbenzene)sulphonyl]pyrrolidine; 2-Borono-4-(pyrrolidin-1-ylsulphonyl)toluene; 2-Methyl-5-(pyrrolidin-1-ylsulphonyl)benzeneboronic acid 98%; (2-Methyl-5-(pyrrolidin-1-ylsulfonyl)phenyl)boronic acid; 2-Methyl-5-(-1-pyrrolidinylsulfonyl)benzeneboronic acid; 2-甲基-5-(1-吡咯烷基磺酰基)苯硼酸

Database IDs

• CAS Number: 871333-01-6
• MDL Number: MFCD08056365
• PubChem SID: 162079376
• PubChem CID: 44119827

CALCULATED PROPERTIES

• Acid pKa: 8.579599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5584406
• LogD (pH = 7.4): 1.5311357
• Log P: 1.5588
• Molar Refractivity: 65.137 cm^3
• Polarizability: 27.242956 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-128°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: 98%