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

• ChemBase ID: 92701
• Molecular Formular: C10H14BNO4S
• Molecular Mass: 255.09846
• Monoisotopic Mass: 255.07365933
• SMILES: N1(CCCC1)S(=O)(=O)c1cccc(c1)B(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N1CCCC1)O
• InChI: InChI=1S/C10H14BNO4S/c13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
• InChIKey: RCRUXZHMXFQVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: 3-(Pyrrolidin-1-ylsulphonyl)benzeneboronic acid 97%; 3-(1-Pyrrolidinylsulfonyl)phenylboronic acid; 3-(1-Pyrrolidinylsulfonyl)benzeneboronic acid; 3-(1-吡咯烷基磺酰基)苯硼酸

Database IDs

• CAS Number: 871329-61-2
• MDL Number: MFCD07783851
• PubChem SID: 162079399
• PubChem CID: 44119834

CALCULATED PROPERTIES

• Acid pKa: 8.509702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0911778
• LogD (pH = 7.4): 1.0592808
• Log P: 1.0916
• Molar Refractivity: 60.0958 cm^3
• Polarizability: 25.484419 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C; 127-129°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%