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| CAS No.: | 522-23-6 |
|---|---|
| Name: | 2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate di[(2E)-but-2-enedioate] |
| Molecular Structure: | |
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| Formula: | C31H36ClN3O5S•C8H4O8 |
| Molecular Weight: | 826.33 |
| Density: | 1.248g/cm3 |
| Boiling Point: | 694.7°Cat760mmHg |
| Flash Point: | 374°C |
| Safety: | Poison by intraperitoneal, subcutaneous, and intravenous routes. Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits very toxic fumes of Cl−, SOx, and NOx. See also ESTERS. |
| PSA: | 238.21000 |
| LogP: | 5.19760 |
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Chemistry
Following is the structure of Metofenazate difumarate (CAS NO.522-23-6):
IUPAC Name: (E)-but-2-Enedioic acid ; 2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl-3,4,5-trimethoxybenzoate
Molecular Formula: C39H44ClN3O13S
Molecular Weight of Metofenazate difumarate (CAS NO.522-23-6): 830.29696 g/mol
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=C(SC5=CC=CC=C35)C=CC(=C4)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C31H36ClN3O5S.2C4H4O4/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35;2*5-3(6)1-2-4(7)8/h4-5,7-10,19-21H,6,11-18H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKey: ZDTAJBBRWBBHSZ-LVEZLNDCSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:1635 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 4 (1970),503. | ||
| 2. | ipr-rat LD50:939 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 4 (1970),503. | ||
| 3. | scu-rat LDLo:2560 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 4 (1970),503. | ||
| 4. | orl-mus LD50:580 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 4 (1970),503. | ||
| 5. | ipr-mus LD50:150 mg/kg | 27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,30. | ||
| 6. | scu-mus LD50:142 mg/kg | 27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,30. | ||
| 7. | ivn-mus LD50:90 mg/kg | 27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,30. |
Safety Profile
Poison by intraperitoneal, subcutaneous, and intravenous routes. Moderately is toxic by ingestion. An experimental teratogen. When heated to decomposition, Metofenazate difumarate (CAS NO.522-23-6) emits very toxic fumes of Cl−, SOx, and NOx. See also ESTERS.
Specification
Metofenazate difumarate , its cas register number is 522-23-6. It also can be called Frenolon ; Methophenazate acid fumarate ; Phrenolon ; T-82 difumarate ; and T2 difumarate . Its classification code are Drug / Therapeutic Agent and Reproductive Effect.