Tetrabenazine

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

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

Identifikatoren & physikalische Daten

CAS No.	58-46-8
Summenformel	C19H27NO3
Durchschnittliche Molmasse	317,4 g/mol
Monoisotopische Masse	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

Chemische & physikalische Eigenschaften

XLogP	2,9
Polarare Oberfläche (TPSA)	38,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	4
Schwere Atome	23
Formalladung	0
Komplexität	425
Arzneimittel	Pharmaceuticals
Color/Form	Prisms from methanol
Löslichkeit	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/.
Schmelzpunkt	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/
Siedepunkt	448.9±45.0 °C(Predicted)
Dichte	1.12±0.1 g/cm3(Predicted)
Lagerbedingungen	Store at -20°C
Aggregatzustand	Solid
pKa (Säurekonstante)	6.46±0.40(Predicted)
Farbe	Light yellow to yellow

Sicherheit & Vorschriften

GHS-Einstufung	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
Regulatorische Informationen	Status: Active Update: 06-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26182
FDA-Anforderungen	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
Brandbekämpfungsverfahren	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.
Lagerbedingungen	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.
Reinigungsverfahren	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.
Entsorgungsverfahren

Anwendungen & Verwendung

Verwenden

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