[4-(hydroxymethyl)-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 298311
• Molecular Formular: C11H16BNO5S
• Molecular Mass: 285.12444
• Monoisotopic Mass: 285.08422402
• SMILES: B(c1ccc(c(c1)S(=O)(=O)N1CCCC1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1S(=O)(=O)N1CCCC1)B(O)O
• InChI: InChI=1S/C11H16BNO5S/c14-8-9-3-4-10(12(15)16)7-11(9)19(17,18)13-5-1-2-6-13/h3-4,7,14-16H,1-2,5-6,8H2
• InChIKey: ZICIDDSSOSQNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(hydroxymethyl)-3-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: 4-Methoxy-3-(1-pyrrolidinylsulfonyl)benzeneboronic acid; 4-甲氧基-3-(1-吡咯烷基磺酰基)苯硼酸

Database IDs

• CAS Number: 874219-52-0
• MDL Number: MFCD08235070
• PubChem SID: 180683842
• PubChem CID: 73995478

CALCULATED PROPERTIES

• Acid pKa: 8.497848
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25586614
• LogD (pH = 7.4): 0.22311977
• Log P: 0.2563
• Molar Refractivity: 66.9117 cm^3
• Polarizability: 27.971598 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 95%