[2-chloro-5-(2-methylpiperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 299072
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: B(c1cc(ccc1Cl)C(=O)N1CCCCC1C)(O)O
• Canonical SMILES: CC1CCCCN1C(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C13H17BClNO3/c1-9-4-2-3-7-16(9)13(17)10-5-6-12(15)11(8-10)14(18)19/h5-6,8-9,18-19H,2-4,7H2,1H3
• InChIKey: QFKSWJXYPSPSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(2-methylpiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(2-methylpiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(2-methyl-1-piperidinylcarbonyl)phenylboronic acid; 2-Chloro-5-(2-methyl-1-piperidinylcarbonyl)benzeneboronic acid; 2-氯-5-(2-甲基-1-哌啶基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD22125135
• PubChem SID: 180684603
• PubChem CID: 73996115

CALCULATED PROPERTIES

• Acid pKa: 8.269815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4361665
• LogD (pH = 7.4): 2.3821926
• Log P: 2.4369
• Molar Refractivity: 70.8409 cm^3
• Polarizability: 28.594242 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%