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2347-80-0

Basic Information
CAS No.: 2347-80-0
Name: Thioproperazine dimesylate
Molecular Structure:
Molecular Structure of 2347-80-0 (Thioproperazine dimesylate)
Formula: C22H30N4O2S2.2(CH4O3S)
Molecular Weight: 638.84
Synonyms: Thioproperazine dimethanesulfonate;
EINECS: 219-074-2
Melting Point: 218-222°C
Boiling Point: 612.2 °C at 760 mmHg
Flash Point: 324 °C
Hazard Symbols: HarmfulXn
PSA: 206.28000
LogP: 5.36830
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  • Thioproperazine dimesylate  CAS NO.2347-80-0

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    Thioproperazine dimesylate Molecular Weight 638.84 CAS Registry Number 2347-80-0 EINECS 219-074-2 Thioproperazine dimesylate…

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Specification

The Thioproperazine dimesylate, with the CAS registry number of 2347-80-0, is also known as Thioproperazine dimethanesulfonate. It belongs to the product category of Organics. Its EINECS registry number is 219-074-2. This chemical's molecular formula is C22H30N4O2S2.2CH4O3S and molecular weight is 638.85. What's more, its IUPAC name is N,N-Dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-. This chemical's classification codes are Drug / Therapeutic Agent; Mutation data.

Physical properties about the Thioproperazine dimesylate are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 25.67; (7)ACD/KOC (pH 5.5): 4.17; (8)ACD/KOC (pH 7.4): 214.79; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 80.78 Å2; (13)Flash Point: 324 °C; (14)Enthalpy of Vaporization: 90.88 kJ/mol; (15)Boiling Point: 612.2 °C at 760 mmHg; (16)Vapour Pressure: 6.32E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:O=S(=O)(O)C.O=S(=O)(O)C.O=S(=O)(N(C)C)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
(2) InChI:InChI=1/C22H30N4O2S2.2CH4O3S/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25;2*1-5(2,3)4/h4-5,7-10,17H,6,11-16H2,1-3H3;2*1H3,(H,2,3,4)
(3) InChIKey:QPMDKXBBAVQDCB-UHFFFAOYAR7

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 115mg/kg (115mg/kg)   Psychopharmacologia Vol. 12, Pg. 142, 1968.
Link to PubMed
mouse LD50 intravenous 70mg/kg (70mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 52, 1972.
mouse LD50 oral 800mg/kg (800mg/kg)   Drugs in Japan Vol. 6, Pg. 456, 1982.
mouse LD50 subcutaneous 500mg/kg (500mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 52, 1972.
rat LD50 intraperitoneal 59mg/kg (59mg/kg)   Psychopharmacologia Vol. 12, Pg. 142, 1968.
Link to PubMed
rat LD50 intravenous 45mg/kg (45mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 52, 1972.
rat LD50 oral 750mg/kg (750mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 52, 1972.
rat LD50 subcutaneous 1250mg/kg (1250mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 52, 1972.