Basic information
- CAS
34161-24-5- Standard SMILES
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1- InChIKey
BFUJHVVEMMWLHC-UHFFFAOYSA-N- Molecular formula
- C20H21ClN2O4
- Average molar mass
- 388.8 g/mol
- Monoisotopic mass
- 388.1189848
Overview
1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone is a member of benzodioxoles.
Names & identifiers
- Preferred name
- Fipexide
- IUPAC
- 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
- English name
- 1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazine
- Molecular formula
- C20H21ClN2O4
- Molecular weight
- 388.84
Names & synonyms
fipexide34161-24-5FipexidumfipexidaTG44VME01DDTXSID5044657NSC-7584071-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one1-(4-((2H-1,3-benzodioxol-5-yl)methyl)piperazin-1-yl)-2-(4-chlorophenoxy)ethan-1-oneRefChem:140468DTXCID3024657N06BX05
Show more names
Fipexide, 10 mM in DMSO1-[(p-Chlorophenoxy)acetyl]-4-piperonylpiperazine1-(4-Chlorophenoxyacetyl)-4-(1,3-benzodioxole-5-ylmethyl)piperazineEthanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)-1-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(4-chlorophenoxy)ethan-1-onesenile,dementia,Adenylate Cyclase,Fipexide,dopaminergic,acid,SLC6A3,parachloro-phenossiacetic,performance,nootropic,inhibit,Dopamine Transporter,Inhibitor,cognitive,Adenylyl cyclase,neurotransmission,DAT
251-857-41-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazineFipexide (INN)1-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-oneFIPEXIDE [INN]1-((p-Chlorophenoxy)acetyl)-4-piperonylpiperazineFipexipa
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 492
Experimental & physicochemical properties
Collision Cross Section
190.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6047446]
201.6 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 559.3 · 559.3±50.0 °C(Predicted)
- Density
- 1.342 · 1.342±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 33 mg/mL · DMSO : ≥ 33 mg/mL (84.87 mM)
- pka
- 6.29 · 6.29±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- Major Application
- forensics and toxicologypharmaceutical (small molecule)veterinary
- InChI
- 1S/C20H21ClN2O4.ClH/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;/h1-6,11H,7-10,12-14H2;1H
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Fipexide
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Applications
Usespsychostimulant
UsesFipexide is one of five potential drug candidates to overcome the melphalan-induced vascular toxicity.
Upstream & downstream products
Upstream raw materials
Suppliers42 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
韶关市启程生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…