CAS No.36085-73-1,B-HT 920 DIHYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	36085-73-1
Name:	B-HT 920 DIHYDROCHLORIDE

Formula:	C₁₀H₁₅N₃S^.2(HCl)
Molecular Weight:	282.23
Synonyms:	4H-Thiazolo[4,5-d]azepin-2-amine,5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride (9CI);B-HT 920;Domin;Talipexole dihydrochloride;6-Allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepine-2-amine dihydrochloride;
Melting Point:	245 °C
Boiling Point:	364.6 °C at 760 mmHg
Flash Point:	174.3 °C
Solubility:	H₂O: >20 mg/mL
Appearance:	light yellow solid
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	70.39000
LogP:	3.43500

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Specification

The IUPAC name of Talipexole dihydrochloride is 6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine dihydrochloride. With the CAS registry number 36085-73-1, it is also named as 6-Allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepine-2-amine dihydrochloride. The product's categories are All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals; Adrenoceptor. Besides, it is light yellow solid, which should be stored in closed, cool, dry and ventilated place. And it is harmful if swallowed. In addition, this chemical is Dopamine receptor agonist which is used as an antiparkinson reagent.

The other characteristics of Talipexole dihydrochloride can be summarized as: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.84; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.79; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 62.24; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.61 Å²; (13)Flash Point: 174.3 °C; (14)Melting point: 245 °C; (15)Solubility: H₂O: >20 mg/mL; (16)Enthalpy of Vaporization: 61.08 kJ/mol; (17)Boiling Point: 364.6 °C at 760 mmHg; (18)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.Cl.n1c2c(sc1N)CCN(CC2)C\C=C
(2)InChI:InChI=1/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H
(3)InChIKey:DPQAXNSOFFYKDS-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H
(5)Std. InChIKey:DPQAXNSOFFYKDS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
monkey	LD	oral	> 32mg/kg (32mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA	Oyo Yakuri. Pharmacometrics. Vol. 46, Pg. 401, 1993.
mouse	LD50	intravenous	68mg/kg (68mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 38, Pg. 2843, 1996.
mouse	LD50	oral	455mg/kg (455mg/kg)		German Offenlegungsschrift Patent Document. Vol. #2820808,
rat	LD50	intravenous	66mg/kg (66mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Oyo Yakuri. Pharmacometrics. Vol. 46, Pg. 383, 1993.
rat	LD50	oral	403mg/kg (403mg/kg)	SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: TREMOR	Oyo Yakuri. Pharmacometrics. Vol. 46, Pg. 383, 1993.