[2-methyl-4-(piperidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 290996
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)N1CCCCC1
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C12H18BNO4S/c1-10-9-11(5-6-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9,15-16H,2-4,7-8H2,1H3
• InChIKey: JYDCZOXFKXVFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: (2-Methyl-4-(piperidin-1-ylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-52-4
• PubChem SID: 180676527
• PubChem CID: 53216351

CALCULATED PROPERTIES

• Acid pKa: 8.528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9546952
• LogD (pH = 7.4): 1.9240662
• Log P: 1.9551
• Molar Refractivity: 69.738 cm^3
• Polarizability: 29.077227 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%