CAS No.34140-59-5,2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	34140-59-5
Name:	2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate

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)	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.