![7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2(1H)-quinolinone structure, CAS 129722-25-4](/structures/60000/51985_1_129722_25_4.png)
CAS Number129722-25-4
Synonyms7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-2(1H)-quinolinone; dehydro aripiprazole; UNII-2S514OZH3B; QUI013; 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2-ol
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.37
Purity98.00%
Density1.3±0.1 g/cm3
Boiling Point654.4±55.0 °C at 760 mmHg
Appearanceliquid
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 129722-25-4 |
| Catalog No. | 2A-9051985 |
| Chinese Name | 7-[4-[4-(2,3-二氯苯基)-1-哌嗪基]丁氧基]-2(1H)-喹啉酮 |
| Synonyms | 7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-2(1H)-quinolinone; dehydro aripiprazole; UNII-2S514OZH3B; QUI013; 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2-ol |
| Molecular Formula | C23H25Cl2N3O2 |
| Molecular Weight | 446.37 |
| Purity | 98.00 |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 654.4±55.0 °C at 760 mmHg |
| Appearance | liquid |
| Storage Condition | ?20°C |
| Application | Dehydroaripiprazole (OPC-14857) is the active metabolite of Aripiprazole. Aripiprazole is an antipsychotic drug that is metabolized by CYP3A4 and CYP2D6, primarily to form dehydroaripiprazole. Dehydro |
| HTC | 2933990090 |
| PubChem ID | 329798618 |
| MDL Number | MFCD00892073 |
| SMILES | Clc1cccc(N2CCN(CCCCOc3ccc4C=CC(=O)Nc4c3)CC2)c1Cl |
| InChI | 1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) |
| InChI Key | CDONPRYEWWPREK-UHFFFAOYSA-N |
| NACRES Code | NA.24 |
| UNSPSC | 41116107 |
| Hazard Symbols | transportation |
| MSDS | msds/51985_1_129722_25_4.pdf |
| Bioactivity | Dehydroaripiprazole (OPC-14857) is an active metabolite of Aripiprazole. Aripiprazole is an antipsychotic agent and is metabolized by CYP3A4 and CYP2D6 forming mainly Dehydroaripiprazole. Dehydroaripiprazole has with antipsychotic activity equivalent to Aripiprazole[1][2][3]. Related Catalog Research Areas >> Neurological Disease Signaling Pathways >> GPCR/G Protein >> 5-HT Receptor Signaling Pathways >> Neuronal Signaling >> 5-HT Receptor Target 5-HT1A Receptor:4.2 nM (Ki) References [1]. Kirschbaum KM, et al. Serum levels of aripiprazole and dehydroaripiprazole, clinical response and side effects. World J Biol Psychiatry. 2008;9(3):212-8. [2]. Lin SK, et al. Aripiprazole and dehydroaripiprazole plasma concentrations and clinical responses in patients with schizophrenia. J Clin Psychopharmacol. 2011 Dec;31(6):758-62. [3]. Hui-ChingHuang, et al. Detection and quantification of aripiprazole and its metabolite, dehydroaripiprazole, by gas chromatography-mass spectrometry in blood samples of psychiatric patients. Journal of Chromatography B. Volume 856, Issues 1-2, 1 September 2007, Pages 57-61. [4]. Stip E, Tourjman V. et al. Aripiprazole in schizophrenia and schizoaffective disorder: A review. Clin Ther. 2010;32 Suppl 1:S3-20. Chemical & Physical Properties Density 1.3±0.1 g/cm3 Boiling Point 654.4±55.0 °C at 760 mmHg Molecular Formula C23H25Cl2N3O2 Molecular Weight 446.370 Flash Point 349.6±31.5 °C Exact Mass 445.132385 PSA 48.57000 LogP 5.64 Vapour Pressure 0.0±2.0 mmHg at 25°C Index of Refraction 1.605 InChIKey CDONPRYEWWPREK-UHFFFAOYSA-N SMILES O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 Storage condition ?20°C |
| Use of | Dehydroaripiprazole (OPC-14857) is an active metabolite of Aripiprazole. Aripiprazole is an antipsychotic agent and is metabolized by CYP3A4 and CYP2D6 forming mainly Dehydroaripiprazole. Dehydroaripiprazole has with antipsychotic activity equivalent to Aripiprazole[1][2][3]. Properties Name 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one Synonym More Synonyms Biological Activity Description Dehydroaripiprazole (OPC-14857) is an active metabolite of Aripiprazole. Aripiprazole is an antipsychotic agent and is metabolized by CYP3A4 and CYP2D6 forming mainly Dehydroaripiprazole. Dehydroaripiprazole has with antipsychotic activity equivalent to Aripiprazole[1][2][3]. Related Catalog Research Areas >> Neurological Disease Signaling Pathways >> GPCR/G Protein >> 5-HT Receptor Signaling Pathways >> Neuronal Signaling >> 5-HT Receptor 5-HT1A Receptor:4.2 nM (Ki) References [1]. Kirschbaum KM, et al. Serum levels of aripiprazole and dehydroaripiprazole, clinical response and side effects. World J Biol Psychiatry. 2008;9(3):212-8. [2]. Lin SK, et al. Aripiprazole and dehydroaripiprazole plasma concentrations and clinical responses in patients with schizophrenia. J Clin Psychopharmacol. 2011 Dec;31(6):758-62. [3]. Hui-ChingHuang, et al. Detection and quantification of aripiprazole and its metabolite, dehydroaripiprazole, by gas chromatography-mass spectrometry in blood samples of psychiatric patients. Journal of Chromatography B. Volume 856, Issues 1-2, 1 September 2007, Pages 57-61. [4]. Stip E, Tourjman V. et al. Aripiprazole in schizophrenia and schizoaffective disorder: A review. Clin Ther. 2010;32 Suppl 1:S3-20. Chemical & Physical Properties Exact Mass 445.132385 PSA 48.57000 Index of Refraction 1.605 InChIKey CDONPRYEWWPREK-UHFFFAOYSA-N |
| Tax Rebate | 13.0% |
| Supervision | None. MFN tariff: 6.5%. Ordinary tariff: 20.0% |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Danger Regulations: 3286 International Maritime Danger Regulations: 3286 International Air Transport Danger Regulations: 3286 14.2 United Nations shipping name European Land Transport Dangerous Regulations: FLAMMABLE LIQUID, TOXIC, CORROSIVE, N.O.S. (Methanol, Hydrochloric acid) IMDG Code: FLAMMABLE LIQUID, TOXIC, CORROSIVE, N.O.S. (Methanol, Hydrochloric acid) International air transport hazard regulations: Flammable liquid, toxic, corrosive, n.o.s. (Methanol, Hydrochloric acid) Special measures: "Keep away from heat" label required. 14.3 Transport hazard categories European Land Transport Dangerous Regulations: 3 (6.1, 8) International Maritime Transport Dangerous Regulations: 3 (6.1, 8) International Air Transport Dangerous Regulations: 3 (6.1, 8) 14.4 Package group European Dangerous Regulations for land transport: II International Dangerous Regulations for sea transport: II International Dangerous Regulations for air transport: II 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No |
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