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

• ChemBase ID: 298609
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: B(c1ccc(c(c1)Cl)C(=O)N1CCCC(C1)C)(O)O
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H17BClNO3/c1-9-3-2-6-16(8-9)13(17)11-5-4-10(14(18)19)7-12(11)15/h4-5,7,9,18-19H,2-3,6,8H2,1H3
• InChIKey: LQHHGVARTVXEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20265222
• PubChem SID: 180684140
• PubChem CID: 73995731

CALCULATED PROPERTIES

• Acid pKa: 8.516685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4261844
• LogD (pH = 7.4): 2.394777
• Log P: 2.4266
• Molar Refractivity: 70.8937 cm^3
• Polarizability: 28.598778 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%