887354-02-1

Basic information

• Product Name: (3-CHLORO-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE
• Synonyms: (3-CHLORO-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE;(3-Chlorophenyl)(piperidin-4-yl)Methanone;(3-Chlorophenyl)-4-piperidinylMethanone;(3-Chloro-phenyl)-piperidin-4-yl-Methanone 1HCl salt
• CAS NO: 887354-02-1
• Molecular Formula: C₁₂H₁₄ClNO
• Molecular Weight: 260.1596
• Product Categories: Aromatics;Heterocycles;Intermediates
• Mol File: 887354-02-1.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 354.6°C at 760 mmHg
• Flash Point: 168.3°C
• Appearance: /
• Density: 1.168g/cm³
• Vapor Pressure: 3.31E-05mmHg at 25°C
• Refractive Index: 1.549
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• CAS DataBase Reference: (3-CHLORO-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: (3-CHLORO-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE(887354-02-1)
• EPA Substance Registry System: (3-CHLORO-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE(887354-02-1)

Safety Data

• Hazardous Substances Data: 887354-02-1(Hazardous Substances Data)

Usage

Uses

(3-Chlorophenyl)(piperidin-4-yl)methanone is an intermediate used in the synthesis of pyrazole-carboxamide derivatives as P2Y12 antagonists for treating cardiovascular disorders.

InChI:InChI=1/C12H14ClNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2

Upstream product

• 912768-88-8 tert-butyl 4-(3-chlorobenzoyl)piperidine-1-carboxylate 
• 139290-70-3 tert-butyl 4-(methoxy(methyl)carbamoyl)piperidine-1-carboxylate 
• 84358-13-4 N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid 
• 498-94-2 isonipecotic acid 

Relevant articles and documents

Structure-Based Optimization of Pyridoxal 5′-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis

The pyridoxal 5′-phosphate (PLP)-dependent transaminase BioA catalyzes the second step in the biosynthesis of biotin in Mycobacterium tuberculosis (Mtb) and is an essential enzyme for bacterial survival and persistence in vivo. A promising BioA inhibitor 6 containing an N-aryl, N′-benzoylpiperazine scaffold was previously identified by target-based whole-cell screening. Here, we explore the structure-activity relationships (SAR) through the design, synthesis, and biological evaluation of a systematic series of analogues of the original hit using a structure-based drug design strategy, which was enabled by cocrystallization of several analogues with BioA. To confirm target engagement and discern analogues with off-target activity, each compound was evaluated against wild-type (WT) Mtb in biotin-free and -containing medium as well as BioA under- and overexpressing Mtb strains. Conformationally constrained derivative 36 emerged as the most potent analogue with a KD of 76 nM against BioA and a minimum inhibitory concentration of 1.7 μM (0.6 μg/mL) against Mtb in biotin-free medium.