{3-[(3-methylpiperidin-1-yl)sulfonyl]phenyl}boronic acid

• ChemBase ID: 298716
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: B(c1cccc(c1)S(=O)(=O)N1CCCC(C1)C)(O)O
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C12H18BNO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10,15-16H,3-4,7,9H2,1H3
• InChIKey: DLRNDOINJINCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methylpiperidin-1-yl)sulfonyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(3-methylpiperidin-1-ylsulfonyl)phenylboronic acid
• Synonyms: 3-[(3-Methyl-1-piperidinyl)sulfonyl]benzeneboronic acid; 3-[(3-甲基-1-哌啶基)磺酰基]苯硼酸

Database IDs

• MDL Number: MFCD20265273
• PubChem SID: 180684247
• PubChem CID: 73995820

CALCULATED PROPERTIES

• Acid pKa: 8.509694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8902779
• LogD (pH = 7.4): 1.8583802
• Log P: 1.8907
• Molar Refractivity: 69.1684 cm^3
• Polarizability: 29.150322 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%