[2-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 299162
• Molecular Formular: C12H15BClNO3
• Molecular Mass: 267.5164
• Monoisotopic Mass: 267.08335143
• SMILES: B(c1ccc(cc1Cl)C(=O)N1CCCCC1)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)B(O)O)N1CCCCC1
• InChI: InChI=1S/C12H15BClNO3/c14-11-8-9(4-5-10(11)13(17)18)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
• InChIKey: JWZDVWRFPJMCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(1-piperidinylcarbonyl)phenylboronic acid; 2-Chloro-4-(1-piperidinylcarbonyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125178
• PubChem SID: 180684693
• PubChem CID: 73996183

CALCULATED PROPERTIES

• Acid pKa: 8.259067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0230484
• LogD (pH = 7.4): 1.967803
• Log P: 2.0238
• Molar Refractivity: 66.4221 cm^3
• Polarizability: 26.76035 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%