CAS No.26750-81-2,Alibendol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26750-81-2
Name:	Alibendol
Article Data:	3

Formula:	C₁₃H₁₇NO₄
Molecular Weight:	251.282
Synonyms:	Benzamide,2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)- (9CI);m-Anisamide,5-allyl-2-hydroxy-N-(2-hydroxyethyl)- (8CI);2-Hydroxy-3-methoxy-5-allyl-N-(b-hydroxyethyl)benzamide;5-Allyl-2-hydroxy-3-methoxy-N-(b-hydroxyethyl)benzamide;Cebera;EB 1856;FC54;H 3774;
EINECS:	247-960-9
Density:	1.192 g/cm³
Melting Point:	98-101oC
Boiling Point:	402.4 °C at 760 mmHg
Flash Point:	197.2 °C
Appearance:	Powder
PSA:	78.79000
LogP:	1.24230

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Specification

The CAS register number of Alibendol is 26750-81-2. It also can be called as 2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)benzamide and the IUPAC name about this chemical is 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide. The molecular formula about this chemical is C₁₃H₁₇NO₄and the molecular weight is 251.28. It belongs to the following product categories, such as Active Pharmaceutical Ingredients; API and so on. This chemical can be used as gallbladder agents and anti-spasm drug.

Physical properties about Alibendol are: (1)ACD/LogP: 1.15; (2)ACD/LogD (pH 5.5): 1.15; (3)ACD/LogD (pH 7.4): 1.12; (4)ACD/BCF (pH 5.5): 4.43; (5)ACD/BCF (pH 7.4): 4.07; (6)ACD/KOC (pH 5.5): 100.91; (7)ACD/KOC (pH 7.4): 92.71; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 48Å²; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 68.51 cm³; (14)Molar Volume: 210.6 cm³; (15)Polarizability: 27.15x10^-24cm³; (16)Surface Tension: 47.8 dyne/cm; (17)Enthalpy of Vaporization: 68.92 kJ/mol; (18)Boiling Point: 402.4 °C at 760 mmHg; (19)Vapour Pressure: 3.37E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(cc(OC)c1O)C\C=C)NCCO
(2)InChI: InChI=1/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
(3)InChIKey: UMJHTFHIQDEGKB-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
(5)Std. InChIKey: UMJHTFHIQDEGKB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	1150mg/kg (1150mg/kg)		Chimica Therapeutica. Vol. 5, Pg. 188, 1970.