CAS No.217087-09-7,Esomeprazole magnesium trihydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	217087-09-7
Name:	Esomeprazole magnesium trihydrate

Formula:	2(C₁₇H₁₈N₃O₃S)^.Mg^.3(H₂O)
Molecular Weight:	767.17
Synonyms:	Magnesium,bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-kO]-1H-benzimidazolato-kN3]-, trihydrate, (T-4)- (9CI);(S)-Omeprazole magnesium trihydrate;Esomeprazole magnesium;Nexium;
EINECS:	669-839-3
Melting Point:	184-189 °C (dec.)
Boiling Point:	600 °C at 760 mmHg
Flash Point:	316.7 °C
Appearance:	off-white powder
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	198.59000
LogP:	6.90950

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Specification

The IUPAC name of Esomeprazole magnesium trihydrate is magnesium 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide trihydrate. With the CAS registry number 217087-09-7, it is also named as Nexium. The product's categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white powder, which is used as gastric proton-pump inhibitor. In addition, its molecular formula is 2(C₁₇H₁₈N₃O₃S)^.Mg^.3(H₂O) and molecular weight is 767.17.

The other characteristics of Esomeprazole magnesium trihydrate can be summarized as: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 15; (3)Rotatable Bond Count: 10; (4)Exact Mass: 766.23051; (5)MonoIsotopic Mass: 766.23051; (6)Topological Polar Surface Area: 166; (7)Heavy Atom Count: 52; (8)Complexity: 453; (9)Flash Point: 316.7 °C; (10)Enthalpy of Vaporization: 89.31 kJ/mol; (11)Boiling Point: 600 °C at 760 mmHg; (12)Vapour Pressure: 2.35E-14 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Mg+2].O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O.O.O
(2)InChI: InChI=1/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;
(3)InChIKey: VEVZQDGATGBLIC-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;
(5)Std. InChIKey: VEVZQDGATGBLIC-UHFFFAOYSA-N