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

• ChemBase ID: 298601
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: B(c1ccc(c(c1)C(=O)N1CCC(CC1)C)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N1CCC(CC1)C)Cl)O
• InChI: InChI=1S/C13H17BClNO3/c1-9-4-6-16(7-5-9)13(17)11-8-10(14(18)19)2-3-12(11)15/h2-3,8-9,18-19H,4-7H2,1H3
• InChIKey: SHLSEDNAXSUNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(4-methylpiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 4-Chloro-3-(4-methyl-1-piperidinylcarbonyl)phenylboronic acid; 4-Chloro-3-(4-methyl-1-piperidinylcarbonyl)benzeneboronic acid; 4-氯-3-(4-甲基-1-哌啶基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD20265218
• PubChem SID: 180684132
• PubChem CID: 73995723

CALCULATED PROPERTIES

• Acid pKa: 8.608925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3539639
• LogD (pH = 7.4): 2.3283896
• Log P: 2.3543
• Molar Refractivity: 70.9707 cm^3
• Polarizability: 28.603434 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%