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15686-83-6

Basic Information
CAS No.: 15686-83-6
Name: pyrante
Molecular Structure:
Molecular Structure of 15686-83-6 (pyrante)
Formula: C11H14N2S
Molecular Weight: 206.312
Synonyms: Pyrimidine,1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)-;Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]-,(E)- (8CI);1,4,5,6-Tetrahydro-1-methyl-2-[trans-2-(2-thienyl)vinyl]pyrimidine;Pyrantel;Pyrequan;? Pyrantel;
EINECS: 239-774-1
Density: 1.13 g/cm3
Melting Point: 178-179oC
Boiling Point: 324.4 °C at 760 mmHg
Flash Point: 150 °C
Appearance: yellowish crystalline powder
PSA: 158.90000
LogP: 6.26020
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The Pyrimidine,1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]- is an organic compound with the formula C11H14N2S. The IUPAC name of this chemical is 1-Methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine. With the CAS registry number 15686-83-6, it is also named as Pyrantel. Besides, its molecular weight is 206.3073.

Physical properties about Pyrimidine,1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]- are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): -0.49; (3)ACD/LogD (pH 7.4): -0.49; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.58; (7)ACD/KOC (pH 7.4): 1.58; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.84 Å2; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 62.77 cm3; (13)Molar Volume: 181.7 cm3; (14)Polarizability: 24.88×10-24 cm3; (15)Surface Tension: 42.9 dyne/cm; (16)Density: 1.13 g/cm3; (17)Flash Point: 150 °C; (18)Enthalpy of Vaporization: 56.64 kJ/mol; (19)Boiling Point: 324.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000246 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3
(2)InChIKey: YSAUAVHXTIETRK-UHFFFAOYAX
(3)Std. InChI: InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3
(4)Std. InChIKey: YSAUAVHXTIETRK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 2gm/kg (2000mg/kg)   Antibiotics and Chemotherapy Vol. 30, Pg. 1, 1981.
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mouse LD50 oral 175mg/kg (175mg/kg)   Fortschritte der Arzneimittelforschung. Progress in Drug Research. Vol. 17, Pg. 108, 1973.
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rat LD50 oral 170mg/kg (170mg/kg)   Fortschritte der Arzneimittelforschung. Progress in Drug Research. Vol. 17, Pg. 108, 1973.
Link to PubMed