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4H-Thiazolo[4,5-d]azepin-2-amine,5,6,7,8-tetrahydro-6-(2-propen-1-yl)-, hydrochloride (1:2) (36085-73-1)

Identification
Name:4H-Thiazolo[4,5-d]azepin-2-amine,5,6,7,8-tetrahydro-6-(2-propen-1-yl)-, hydrochloride (1:2)
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;
CAS:36085-73-1
Molecular Formula: C10H15N3S.2(HCl)
Molecular Weight: 282.23
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
Molecular Structure: (C10H15N3S.2(HCl)) 4H-Thiazolo[4,5-d]azepin-2-amine,5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride (9CI);B-HT 920;...
Properties
Flash Point: 174.3°C
Boiling Point: 364.6°Cat760mmHg
Density:g/cm3
Solubility:H2O: >20 mg/mL
Appearance:light yellow solid
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.

Biological Activity: Dopamine D 2 receptor agonist, α 2 -adrenoceptor agonist and 5-HT 3 receptor antagonist. Displays antiParkinsonian activity.
Flash Point: 174.3°C
Usage:An alpha 2-Adrenoceptor and dopamine D2-receptor agonist. Used as an antiparkinson reagent
Safety Data
Hazard Symbols Xn: Harmful
 

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