Tetrabenazine

Dolalgial · TETRABENAZINE（b） · rac-Tetrabenazine · Ro 1-9569 Racemate · Cis Trans Tetrabenazine · Tetrabenazine (Racemate) · Tetrabenazine Impurity 10 · Tetrabenazine Impurity 46

https://huagongshe.com/ko/chemical/6018

식별자 및 물리적 특성

CAS No.	58-46-8
분자식	C19H27NO3
평균 분자량	317.4 g/mol
단동위원소 질량	317.19909372 g/mol
SMILES	COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey	MKJIEFSOBYUXJB-UHFFFAOYSA-N
PubChem CID	6018
ChEMBL	CHEMBL117785
ChEBI	CHEBI:64028
EC No.	200-383-6
DTXSID	DTXSID501127442

화학 및 물리적 성질

XLogP	2.9
극성 표면적	38.8
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	23
형식 전하	0
복잡도	425
의약품	Pharmaceuticals
Color/Form	Prisms from methanol
용해도	Sparingly solubleSparingly soluble in waterSoluble in ethanol3.61e-01 g/LDMSO: ≥ 3.2 mg/mL (10.08 mM)
Human Drugs	FDA approved drugs -> Active ingredient
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
녹는점	126-129 °CCrystals. MP: 208-210 °C. Soluble in hot waterpractically insoluble in acetone. UV max (alcohol): 230, 284 nm (epsilon 7780, 3820) /Tetrabenazine hydrochloride/Bitter crystals. Sensitive to light. MP: 126-130 °C. Sparingly soluble in water, soluble in alcohol, practically insoluble in ether /Tetrabenazine methanesulfonate/128 °C125 °C
Physical Description	Solid
Stability/Shelf Life	Stable under recommended storage conditions.
Dissociation Constants	6.51pKa = 6.51
Collision Cross Section	182.6 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties	Mixture of (R,R)- and (S,S)- isomersColorless crystals from DME-hexanes. MP: 126 °C. Specific optical rotation: +37.2 deg at 26 °C/D (c = 0.41 in CH2Cl2) /R,R-Tetrabenazine/
끓는 점	448.9±45.0 °C(Predicted)
밀도	1.12±0.1 g/cm3(Predicted)
저장 조건	Store at -20°C
물리적 상태	Solid
pKa(산도 계수)	6.46±0.40(Predicted)
색상	Light yellow to yellow

안전 및 규제

GHS 분류	WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not Classified
규제 정보	Status: Active Update: 06-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26182
FDA 요건	The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including tetrabenazine, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Toxic Combustion Products	Special hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx).
Hazard Classes and Categories	Acute Tox. 4 (97.7%)Not Classified
소화 절차	Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.
보관 조건	Store at 25 °C (77 °F)excursions permitted to 15 deg to 30 °C (59 deg to 86 °F).Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature 2 - 8 °C.
정리 방법	ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Avoid breathing dust. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.
처리 방법	SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.

용도

Tetrabenazine is a dopamine depleting medication for the treatment of chorea in Huntington’s disease.