[3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 75808
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: O=C(N1CCC(CC1)C)c1cccc(c1)B(O)O
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C13H18BNO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-4,9-10,17-18H,5-8H2,1H3
• InChIKey: KDLCYMDXPOEVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(4-methylpiperidine-1-carbonyl)phenylboronic acid
• Synonyms: [3-(4-Methylpiperidine-1-carbonyl)]benzeneboronic acid; 3-(4-Methyl-1-piperidinylcarbonyl)benzeneboronic acid; 3-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 3-(4-甲基-1-哌啶羰基)苯硼酸

Database IDs

• CAS Number: 850567-30-5
• MDL Number: MFCD04115704
• PubChem SID: 162040726
• PubChem CID: 44118529

CALCULATED PROPERTIES

• Acid pKa: 8.607833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.835963
• LogD (pH = 7.4): 1.8103266
• Log P: 1.8363
• Molar Refractivity: 66.1659 cm^3
• Polarizability: 26.685877 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C; 158-162°C

Safety Information

• 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: 95%; 98%