아리피프라졸

아리피프라졸 · ABILIFY · ARIPIPRAZOLE-D8 · Aripirazole · Arpiprazole · Aripiprazole CRS · OPC 31 · ABILITAT

https://huagongshe.com/ko/chemical/60795

식별자 및 물리적 특성

CAS No.	129722-12-9
분자식	C23H27Cl2N3O2
평균 분자량	448.4 g/mol
단동위원소 질량	447.14803246 g/mol
SMILES	O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey	CEUORZQYGODEFX-UHFFFAOYSA-N
PubChem CID	60795
ChEMBL	CHEMBL1112
ChEBI	CHEBI:31236
EC No.	603-355-5
DTXSID	DTXSID3046083
현지명	아리피프라졸

화학 및 물리적 성질

XLogP	4.6
극성 표면적	44.8
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	7
무거운 원자 수	30
형식 전하	0
복잡도	559
의약품	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Antipsychotics
Color/Form	Colorless, flake crystals from ethanol
용해도	0.00001%<0.3 [ug/mL] (The mean of the results at pH 7.4)DMSO: 용해성5mg/mL, 투명(가온)
Human Drugs	Breast FeedingLactationMilk, HumanAntipsychotic AgentsFDA approved drugs -> Active ingredientEMA approved medicines: Human medicine
끓는 점	139.0-139.5 °C646.2±55.0 °C(Predicted)
녹는점	137-140139°C
Physical Description	Solid
Stability/Shelf Life	Stable under recommended storage conditions.
Ionization Efficiency	Positive4.392067472.7Thermo LTQElectrospray ionizationformic acid (5.3nM)
Dissociation Constants	7.6
Collision Cross Section	205.8 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]203.5 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]202.75 Å² [M+H]+ [CCS Type: TW
밀도	1.263±0.06 g/cm3(Predicted)
저장 조건	2-8°C
pKa(산도 계수)	14.42±0.20(Predicted)
물리적 상태	가루
색상	흰색에서 베이지색
Merck	14,785
헨리 상수	9.9×1011 mol/(m3Pa) at 25℃, HSDB (2015)
BCS Class	2
안정성	제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°에서 최대 3개월 동안 보관할 수 있습니다.
InChI	InChI=1S/C23H27Cl2N3O2/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/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey	CEUORZQYGODEFX-UHFFFAOYSA-N
SMILES	N1C2=C(C=CC(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)=C2)CCC1=O

화학적 성질

Colourless Flake Crystalline Solid

안전 및 규제

GHS 분류	DangerH301 (62.7%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P270, P273, P280, P301+P316, P301+P317, P318, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids]
FDA 요건	The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including aripiprazole, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Special Reports	Swainston Harrison T, Perry CMAripiprazole: A Review of its Use in Schizophrenia and Schizoaffective disorderDrugs 64 (15): 1715-36 (2004).[]
Toxic Combustion Products	Special hazards arising from the substance or mixture: Carbon oxides, Hydrogen chloride gas
Hazard Classes and Categories	Acute Tox. 3 (62.7%)
Hazardous Reactivities and Incompatibilities	Incompatible materials: Strong oxidizing agents
소화 절차	Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary. Use water spray to cool unopened containers.Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
보관 조건	Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Storage class (TRGS 510): Flammable liquids
정리 방법	ACCIDENTAL RELEASE MEASURES. Personal precautions, protective equipment and emergency procedures: Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form explosive concentrations. Vapours can accumulate in low areas.

용도

A deuterated version of Aripiprazole, a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity. Please note that users have reported separation of this compound and aripiprazole under normal-phase and reverse-phase

일반 설명

Aripiprazole (Abilify). The newest, longactingaripiprazole (an arylpiperazine quinolinone derivative),appears to be partial agonist of D2 receptors (i.e., itstimulates certain D2 receptors while blocking others dependingon their locations in the brain and the concentrationof drug). Bioavailability of aripiprazole is around 87%, with peak plasma concentration attained at 3 to 5 hours afterdosing. It is metabolized by dehydrogenation, oxidative hydroxylation, and N-dealkylation, largelymediated by hepatic CYPs 3A4 and 2D6.The diphenylbutylpiperidine class can be considered amodification of the fluorobutyrophenone class. Because oftheir high lipophilicity, the compounds are inherently longacting. Pimozide has been approved for antipsychotic use,and penfluridol has undergone clinical trials in the UnitedStates. Overall, side effects for the two compounds resemblethose produced by the fluorobutyrophenones.