Product Name

  • Name

    Malotilate

  • EINECS 261-987-3
  • CAS No. 59937-28-9
  • Density 1.256 g/cm3
  • Solubility
  • Melting Point 60.5°
  • Formula C12H16O4S2
  • Boiling Point 321.53 °C at 760 mmHg
  • Molecular Weight 288.38
  • Flash Point 138.668 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes R36/37/38
  • Molecular Structure Molecular Structure of 59937-28-9 (Malotilate)
  • Hazard Symbols Xi
  • 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;
  • PSA 103.20000
  • LogP 3.05240

Malotilate 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.

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