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| CAS No.: | 34140-59-5 |
|---|---|
| Name: | 2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate |
| Molecular Structure: | |
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|
|
| Formula: | C26H33NO9 |
| Molecular Weight: | 503.549 |
| Synonyms: | Cerekinon;dimethyl-[2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxy-butan-2-yl]azanium; 4-hydroxy-4-oxo-but-2-enoate;TM 906;Trimebutine maleate (JP14);Cerekinon (TN); |
| EINECS: | 251-845-9 |
| Density: | 1.104g/cm3 |
| Melting Point: | 122-124 °C |
| Boiling Point: | 457.9oC at 760mmHg |
| Flash Point: | 230.8oC |
| Appearance: | White solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| PSA: | 131.83000 |
| LogP: | 3.44810 |
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Specification
The IUPAC name of Trimebutine maleate is (Z)-but-2-enedioic acid; [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate. With the CAS registry number 34140-59-5, it is also named as Digerent polifarma. The product's categories are Active Pharmaceutical Ingredients; Amines; Intermediates & Fine Chemicals; Pharmaceuticals; API's, and the other registry number is 39133-32-9. Besides, it is white solid, which should be stored at 2-8 °C. In addition, this chemical is used as an opioid receptor agonist. It is also used for the treatment of the digestive cramps.
Physical properties about Trimebutine maleate are: (1)ACD/LogP: 4.328; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 0.51; (5)#H bond acceptors: 10; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 12; (8)Flash Point: 334.7 °C; (9)Enthalpy of Vaporization: 97.94 kJ/mol; (10)Boiling Point: 629.9 °C at 760 mmHg; (11)Vapour Pressure: 9.86E-17 mmHg at 25°C
When you are using Trimebutine maleate, please be cautious about it as the following: it may cause burns. You should wear suitable protective clothing, gloves and eye/face protection. Please take off immediately all contaminated clothing. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES:COc1c(cc(cc1OC)C(=O)OCC(CC)([NH+](C)C)c2ccccc2)OC.[O-]C(=O)/C=C\C([O-])=O
(2)InChI:InChI=1/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
(3)InChIKey:FSRLGULMGJGKGI-ZSLLROPLBH
(4)Std. InChI:InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
(5)Std. InChIKey:FSRLGULMGJGKGI-BTJKTKAUSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 260mg/kg (260mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. | |
| mouse | LD50 | intravenous | 47800ug/kg (47.8mg/kg) | Drugs in Japan Vol. -, Pg. 752, 1990. | |
| mouse | LD50 | oral | 3230mg/kg (3230mg/kg) | Drugs in Japan Vol. -, Pg. 752, 1990. | |
| mouse | LD50 | subcutaneous | > 3600mg/kg (3600mg/kg) | Drugs in Japan Vol. -, Pg. 752, 1990. | |
| rat | LD50 | intraperitoneal | 365mg/kg (365mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. | |
| rat | LD50 | intravenous | 23400mg/kg (23400mg/kg) | Drugs in Japan Vol. -, Pg. 752, 1990. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 752, 1990. | |
| rat | LD50 | subcutaneous | 3610mg/kg (3610mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. |