CAS 129722-25-4 Dehydroaripiprazole (HCID 10114519)

概要

metabolite of aripiprazole; structure in first source

名称と識別子

優先名称: Dehydroaripiprazole
IUPAC: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
現地名: OPC-14857
英語名: Dehydro aripiprazole
分子式: C23H25Cl2N3O2
分子量: 446.37

名称と別名

Dehydroaripiprazole129722-25-47-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)quinolin-2(1H)-oneDehydro-aripiprazoleDM-14857OPC-148572S514OZH3B2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-7-[4-[4-(2,3-DICHLOROPHENYL)-1-PIPERAZINYL]BUTOXY]-2(1H)-QUINOLINONEDTXSID701562257-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-2(1H)-quinolinone2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-

名称をさらに表示

デヒドロアリピプラゾール7-[4-[4-(2,3-ジクロロフェニル)ピペラジノ]ブトキシ]キノリン-2(1H)-オン7-[4-[4-(2,3-ジクロロフェニル)ピペラジノ]ブトキシ]-1,2-ジヒドロキノリン-2-オン7-[4-[4-(2,3-ジクロロフェニル)ピペラジノ]ブトキシ]-2(1H)-キノリノン7-{4-[4-(2,3-ジクロロフェニル)ピペラジン-1-イル]ブトキシ}-1,2-ジヒドロキノリン-2-オンAripiprazole Related CoMpound GAripiprazole (IMP G)Aripiprazole USP RC GAripiprazole impurities17797-(4-(4-(2,3-Dichlorophenyl)Dehydro aripiprazole solution

7-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2(1H)-one7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2(1H)-oneRefChem:585632DTXCID8078716Dehydro aripiprazoleAripiprazole EP Impurity EMFCD008920737-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one

データベース識別子

CAS: 129722-25-4
PubChem CID: 10114519
DTXSID: DTXSID70156225
ChEMBL: CHEMBL161792
UNII: 2S514OZH3B
EC Number: 802-933-6
Nikkaji: J2.189.110J

物性

構造計算による物性

XLogP: 4.9
極性表面積: 44.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 30
形式電荷: 0
複雑度: 597

実験および物理化学的性質

Collision Cross Section202.4 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

物理化学的性質

融点: 139 oC · >139oC (dec.)
沸点: 654.4 · 654.4±55.0 °C(Predicted)
比重(密度): 1.281 · 1.281±0.06 g/cm3(Predicted)
闪点: 349 ℃ · 349℃
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量、加温）
外見: 個体
酸解離定数(Pka): 11.22 · 11.22±0.70(Predicted)
色: ホワイトからオフホワイト
主な用途: 医薬品低分子化合物
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)
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
SMILES: Clc1c(cccc1N2CCN(CC2)CCCCOc3cc4[nH][c](ccc4cc3)=O)Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 1
ridadr: UN 3286 8(6.1)(3) / PGII
hs_code: 2933790002
risk_code: 11-23/24/25-39/23/24/25-52/53
hazard_code: F,T
safety_code: 16-36/37-45-61
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/MetabolitesDehydro-aripiprazole is a known human metabolite of aripiprazole.

応用分野 · 2 件

使用Dehydro Aripiprazole (Aripiprazole EP Impurity E; Aripiprazole USP Related Compound G) is an impurity of Aripiprazole (A771000), a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.

一般的な説明Dehydro Aripiprazole is the primary, active metabolite of aripiprazole, marketed as the atypical antipsychotic Abilify for the treatment of schizophrenia, bipolar disorder, and clinical depression. This new certified solution standard is suitable for use in LC or GC applications including forensic or clinical toxicology analysis and urine drug testing.