CAS No.65899-73-2,Vagistat Suppliers

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Basic Information

Molecular Structure:
CAS No.:	65899-73-2
Name:	Vagistat
Article Data:	2

Formula:	C₁₆H₁₃Cl₃N₂OS
Molecular Weight:	387.717
Synonyms:	Fungibacid;Gyno-Trosyd;New Straitus U;Tioconazole;Trosyd;Trosyl;Vagistat 1;Zoniden;
EINECS:	265-973-8
Density:	1.44 g/cm³
Boiling Point:	534.5 °C at 760 mmHg
Flash Point:	277 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	55.29000
LogP:	5.86290

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Specification

The Tioconazole, with the CAS registry number 65899-73-2, is also known as (+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole. It belongs to the product categories of Active Pharmaceutical Ingredients; Antifungal. Its EINECS registry number is 265-973-8. This chemical's molecular formula is C₁₆H₁₃Cl₃N₂OS and molecular weight is 387.71. Its IUPAC name is called 1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole. This chemical's classification codes are Anti-Infective Agents; Antifungal; Antifungal Agents; Reproductive Effect. Tioconazole is an antifungal medication of the imidazole class used to treat infections caused by a fungus or yeast.

Physical properties of Tioconazole: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 4.97; (5)ACD/BCF (pH 5.5): 250.6; (6)ACD/BCF (pH 7.4): 3383.26; (7)ACD/KOC (pH 5.5): 822.08; (8)ACD/KOC (pH 7.4): 11098.65; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.654; (12)Molar Refractivity: 98.64 cm³; (13)Molar Volume: 269 cm³; (14)Surface Tension: 50.3 dyne/cm; (15)Density: 1.44 g/cm³; (16)Flash Point: 277 °C; (17)Enthalpy of Vaporization: 78.03 kJ/mol; (18)Boiling Point: 534.5 °C at 760 mmHg; (19)Vapour Pressure: 5.82E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl
(2)InChI: InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
(3)InChIKey: QXHHHPZILQDDPS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	508mg/kg (508mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.
mouse	LD50	intravenous	188mg/kg (188mg/kg)	British UK Patent Application. Vol. #2067993,
mouse	LD50	oral	1870mg/kg (1870mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.
mouse	LD50	subcutaneous	> 10gm/kg (10000mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.
rat	LD50	intraperitoneal	730mg/kg (730mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.
rat	LD50	oral	770mg/kg (770mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.
rat	LD50	subcutaneous	> 10gm/kg (10000mg/kg)	Yakkyoku. Pharmacy. Vol. 35, Pg. 1623, 1984.