[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 92670
• Molecular Formular: C12H18BNO5S
• Molecular Mass: 299.15102
• Monoisotopic Mass: 299.09987408
• SMILES: B(c1cc(c(cc1)OC)S(=O)(=O)N1CCCCC1)(O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)B(O)O
• InChI: InChI=1S/C12H18BNO5S/c1-19-11-6-5-10(13(15)16)9-12(11)20(17,18)14-7-3-2-4-8-14/h5-6,9,15-16H,2-4,7-8H2,1H3
• InChIKey: DRXNMNKYEDFECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methoxy-3-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: (4-Methoxy-3-(piperidin-1-ylsulfonyl)phenyl)boronic acid; 1-[(5-Borono-2-methoxybenzene)sulphanyl]piperidine; 4-Methoxy-3-(piperidin-1-ylsulphonyl)benzeneboronic acid 95%

Database IDs

• CAS Number: 874219-18-8
• MDL Number: MFCD08235037
• PubChem SID: 162079368
• PubChem CID: 44119822

CALCULATED PROPERTIES

• Polarizability: 29.86293 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.650726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2348949
• LogD (pH = 7.4): 1.2116042
• Log P: 1.2352
• Molar Refractivity: 71.16 cm^3

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%