CAS No.59937-28-9,Malotilate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59937-28-9
Name:	Malotilate

Formula:	C₁₂H₁₆O₄S₂
Molecular Weight:	288.38
Synonyms:	Propanedioicacid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester (9CI);1,3-Dithiol-2-ylidenepropanedioic acid bis(1-methylethyl) ester;Diisopropyl 1,3-dithiol-2-ylidenemalonate;Hepation;Kantec;Dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate;NKK 105;
EINECS:	261-987-3
Density:	1.256 g/cm³
Melting Point:	60.5°
Boiling Point:	321.53 °C at 760 mmHg
Flash Point:	138.668 °C
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	103.20000
LogP:	3.05240

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Specification

The Malotilate, with the CAS registry number 59937-28-9, is also known as 1,3-Dithiol-2-ylidenepropanedioic acid bis(1-methylethyl) ester. Its EINECS number is 261-987-3. This chemical's molecular formula is C₁₂H₁₆O₄S₂ and molecular weight is 288.38. What's more, its systematic name is Diisopropyl 1,3-dithiol-2-ylidenemalonate. Its classification codes are: (1))Drug / Therapeutic Agent; (2)Liver disorder treatment; (3)Reproductive Effect. This chemical is a drug used in the treatment of liver disease. It has been shown to facilitate liver regeneration in rats.

Physical properties of Malotilate are: (1)ACD/LogP: 3.481; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.48; (5)ACD/BCF (pH 5.5): 260.23; (6)ACD/BCF (pH 7.4): 260.23; (7)ACD/KOC (pH 5.5): 1864.32; (8)ACD/KOC (pH 7.4): 1864.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 103.2 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 74.505 cm³; (15)Molar Volume: 229.609 cm³; (16)Polarizability: 29.536×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.256 g/cm³; (19)Flash Point: 138.668 °C; (20)Enthalpy of Vaporization: 56.33 kJ/mol; (21)Boiling Point: 321.53 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)C(\C(=O)OC(C)C)=C1/S/C=C\S1
(2)Std. InChI: InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
(3)Std. InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	intraperitoneal	1011mg/kg (1011mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
guinea pig	LD50	oral	2101mg/kg (2101mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
hamster	LD50	intraperitoneal	1533mg/kg (1533mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
hamster	LD50	oral	2707mg/kg (2707mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
mouse	LD50	intramuscular	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
mouse	LD50	intraperitoneal	1220mg/kg (1220mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
mouse	LD50	intravenous	729mg/kg (729mg/kg)		Shenyang Yaoxueyuan Xuebao. Journal of Shenyang College of Pharmacy. Vol. 2, Pg. 269, 1985.
mouse	LD50	oral	3120mg/kg (3120mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
mouse	LD50	subcutaneous	1732mg/kg (1732mg/kg)		Shenyang Yaoxueyuan Xuebao. Journal of Shenyang College of Pharmacy. Vol. 2, Pg. 269, 1985.
rabbit	LD50	intraperitoneal	656mg/kg (656mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANTIPSYCHOTIC GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rabbit	LD50	oral	706mg/kg (706mg/kg)	GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS BEHAVIORAL: ANTIPSYCHOTIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rabbit	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rat	LD50	intramuscular	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rat	LD50	intraperitoneal	750mg/kg (750mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rat	LD50	oral	2065mg/kg (2065mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 25, Pg. 387, 1978.