structure of 2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid

2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid

CAS No.: 1000018-20-1
M. Wt: 406.820
M. Fa: C18H19ClN4O5
InChI Key: QELQPUOINUEWPT-UHFFFAOYSA-N

Names and Identifiers of 1000018-20-1

CAS Number

1000018-20-1

IUPAC Name

2-[5-chloro-6-oxo-4-(4-phenylmethoxycarbonylpiperazin-1-yl)pyridazin-1-yl]acetic acid

InChI

InChI=1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25)

InChIKey

QELQPUOINUEWPT-UHFFFAOYSA-N

Canonical SMILES

C1CN(CCN1C2=C(C(=O)N(N=C2)CC(=O)O)Cl)C(=O)OCC3=CC=CC=C3

Physical and chemical properties of 1000018-20-1

Boiling Point

574.7±60.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

406.104401

Flash Point

301.4±32.9 °C

Index of Refraction

1.654

LogP

0.93

Melting Point

129～132℃

Molecular Formula

C18H19ClN4O5

Molecular Weight

406.820

Vapour Pressure

0.0±1.7 mmHg at 25°C

Applications of 1000018-20-1

2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid has potential applications in various fields:

  • Pharmaceutical development: As a lead compound for developing new antimicrobial or anticancer drugs.
  • Biochemical research: Used in studies exploring neurotransmitter interactions due to its piperazine structure.

Interaction Studies of 1000018-20-1

Studies on the interaction of 2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid with biological targets are essential for understanding its pharmacodynamics. Preliminary data suggest:

  • Binding affinity studies: Evaluating how well this compound interacts with specific receptors or enzymes can provide insights into its therapeutic potential.
  • In vitro assays: Testing its efficacy against various cell lines can reveal its biological activity profile.

Biological Activity of 1000018-20-1

Research indicates that compounds similar to 2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid exhibit various biological activities, including:

  • Antimicrobial properties: Compounds with similar structures have shown efficacy against certain bacterial strains.
  • Anticancer activity: Some derivatives have been evaluated for their potential to inhibit cancer cell proliferation.
  • Centrally acting agents: The piperazine structure suggests potential neuropharmacological effects, possibly influencing neurotransmitter systems.