[2-methyl-5-(piperidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 92679
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: B(c1c(ccc(c1)S(=O)(=O)N1CCCCC1)C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C12H18BNO4S/c1-10-5-6-11(9-12(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: QPJRVQFTOJXHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-5-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-5-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: 2-Methyl-5-(-1-piperidinylsulfonyl)benzeneboronic acid; (2-Methyl-5-(piperidin-1-ylsulfonyl)phenyl)boronic acid; 2-Methyl-5-(piperidin-1-ylsulphonyl)benzeneboronic acid 98%; 2-甲基-5-(1-哌啶磺酰基)苯硼酸

Database IDs

• CAS Number: 871333-00-5
• MDL Number: MFCD08056364
• PubChem SID: 162079377
• PubChem CID: 44119828

CALCULATED PROPERTIES

• Acid pKa: 8.579599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9547405
• LogD (pH = 7.4): 1.9274356
• Log P: 1.9551
• Molar Refractivity: 69.738 cm^3
• Polarizability: 29.076324 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C; 132-136°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: 98%