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Trimebutine maleate

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Name

Trimebutine maleate

EINECS 251-845-9
CAS No. 34140-59-5 Density
Solubility Melting Point 122-124 °C
Formula C26H33NO9 Boiling Point
Molecular Weight 503.60 Flash Point
Transport Information Appearance White solid
Safety 26-27-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 34140-59-5 (Trimebutine maleate) Hazard Symbols CorrosiveC
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);

 

Trimebutine maleate 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.

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