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1-[2-(Morpholin-4-ylmethyl)phenyl]methanamine - CAS 91271-82-8

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Category
Main Product
Product Name
1-[2-(Morpholin-4-ylmethyl)phenyl]methanamine
Catalog Number
91271-82-8
Synonyms
2-MORPHOLIN-4-YLMETHYL-BENZYLAMINE; 1-[2-(MORPHOLIN-4-YLMETHYL)PHENYL]METHANAMINE; 1-[2-(MORPHOLIN-4-YLMETHYL)PHENYL]METHYLAMINE; TIMTEC-BB SBB011150; 2-Morpholin-4-ylmethylbenzylamine95%; 1-[2-(Morpholin-4-ylmethyl)phenyl]methylamine 97%
CAS Number
91271-82-8
Molecular Weight
206.28
Molecular Formula
C12H18N2O
COA
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MSDS
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Structure
CAS 91271-82-8 1-[2-(Morpholin-4-ylmethyl)phenyl]methanamine
Specification
Purity
98%
Boiling Point
318.4ºC at 760mmHg
Density
1.103g/cm3
Reference Reading
1.Computational insights into the interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives with H(+),K(+)-ATPase at different pH.
Luo HJ1, Wang JZ2, Huang NY2, Deng WQ2,3, Zou K2. J Comput Aided Mol Des. 2016 Jan;30(1):27-37. doi: 10.1007/s10822-015-9886-8. Epub 2015 Dec 14.
The interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives (compound 1 (N, N-Dipropyl-1-(2-phenyl-4,5,6,7-tetrahydrobenzofuran-4-yl)-1H-1,2,3-triazole-4-methanamine) and 2 (1-(2-Phenyl-4,5,6,7-tetrahydrobenzofuran-4-yl)-4-(morpholin-4-ylmethyl)-1H-1,2,3-triazole)) with H(+),K(+)-ATPase at different pH were studied by induced-fit docking, QM/MM optimization and MM/GBSA binding free energy calculations of two forms (neutral and protonated form) of compounds. The inhibition activity of compound 1 is measured and almost unchanged at different pH, while the activity of compound 2 increases significantly with pH value decreased. This phenomenon could be explained by their protonated form percentages and the calculated binding free energies of protonated and neutral mixture of compounds at different pH. The binding free energy of protonated form is higher than that of neutral form of compound, and the protonated form could be a powerful inhibitor of H(+),K(+)-ATPase.
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