{2-chloro-5-[4-(ethoxycarbonyl)piperidine-1-carbonyl]phenyl}boronic acid

• ChemBase ID: 298481
• Molecular Formular: C15H19BClNO5
• Molecular Mass: 339.57906
• Monoisotopic Mass: 339.10448079
• SMILES: Clc1c(cc(cc1)C(=O)N1CCC(CC1)C(=O)OCC)B(O)O
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C15H19BClNO5/c1-2-23-15(20)10-5-7-18(8-6-10)14(19)11-3-4-13(17)12(9-11)16(21)22/h3-4,9-10,21-22H,2,5-8H2,1H3
• InChIKey: YCJSCKRLMXSCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[4-(ethoxycarbonyl)piperidine-1-carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[4-(ethoxycarbonyl)piperidine-1-carbonyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(4-ethoxycarbonyl-1-piperidinylcarbonyl)phenylboronic acid; 2-Chloro-5-(4-ethoxycarbonyl-1-piperidinylcarbonyl)benzeneboronic acid; 2-氯-5-(4-乙氧基甲酰基-1-哌啶基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD22125042
• PubChem SID: 180684012
• PubChem CID: 73995621

CALCULATED PROPERTIES

• Acid pKa: 8.269939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7270669
• LogD (pH = 7.4): 1.6731074
• Log P: 1.7278
• Molar Refractivity: 82.1797 cm^3
• Polarizability: 33.10637 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• 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%