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Talipexole dihydrochloride

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Name

Talipexole dihydrochloride

EINECS N/A
CAS No. 36085-73-1 Density N/A
PSA 70.39000 LogP 3.43500
Solubility H2O: >20 mg/mL Melting Point 245 °C
Formula C10H15N3S.2(HCl) Boiling Point 364.6 °C at 760 mmHg
Molecular Weight 282.23 Flash Point 174.3 °C
Transport Information N/A Appearance light yellow solid
Safety Risk Codes 22
Molecular Structure Molecular Structure of 36085-73-1 (B-HT 920 DIHYDROCHLORIDE) Hazard Symbols HarmfulXn
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;

 

Talipexole dihydrochloride 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.

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