CAS No.103577-40-8,2-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	103577-40-8
Name:	2-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole
Article Data:	29

Formula:	C₁₆H₁₄F₃N₃OS
Molecular Weight:	353.368
Synonyms:	2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole;2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]benzimidazole;AG1777;H 225/18;K 1252;Lansoprazole sulfide;2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-benzimidazole;1H-benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-;2-({[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-benzimidazole;2-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl ]methyl thio-1H-benzimidazole; (Intermediate of Lansoprazole);2-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole;
EINECS:	1533716-785-6
Density:	1.41 g/cm³
Melting Point:	149-150 °C
Boiling Point:	494.9 °C at 760 mmHg
Flash Point:	253.1 °C
Appearance:	pale yellow solid
Safety:	24/25
PSA:	76.10000
LogP:	4.49970

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Specification

The 1H-Benzimidazole,2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-, with the CAS registry number 103577-40-8, is a kind of pale yellow solid. It belongs to the following product categories: Imidazol & Benzimidazole; (Intermediate of lansoprazole); Heterocyclic Compounds; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Lansoprazole. And the molecular formula of this chemical is C₁₆H₁₄F₃N₃OS. It is a metabolite of Lansoprazole, and usually used as gastric pump inhibitor.

The physical properties of 1H-Benzimidazole,2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]- are as followings: (1)ACD/LogP: 4.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.46; (5)ACD/BCF (pH 5.5): 966.57; (6)ACD/BCF (pH 7.4): 1432.04; (7)ACD/KOC (pH 5.5): 4257.01; (8)ACD/KOC (pH 7.4): 6307.01; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 65.24 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 87.17 cm³; (15)Molar Volume: 249.6 cm³; (16)Polarizability: 34.55×10^-24cm³; (17)Surface Tension: 57.7 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 253.1 °C; (20)Enthalpy of Vaporization: 76.23 kJ/mol; (21)Boiling Point: 494.9 °C at 760 mmHg; (22)Vapour Pressure: 6.2E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)COc1c(c(ncc1)CSc3nc2ccccc2n3)C
(2)InChI: InChI=1/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
(3)InChIKey: CCHLMSUZHFPSFC-UHFFFAOYAA