2-{[(4-Chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl}-6-(difluorom ethoxy)-1H-benzimidazole - CAS 409098-86-8
Catalog: |
BB069754 |
Product Name: |
2-{[(4-Chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl}-6-(difluorom ethoxy)-1H-benzimidazole |
CAS: |
409098-86-8 |
Synonyms: |
2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl]-6-(difluoromethoxy)-1H-benzimidazole;2-[[(4-Chloro-3-methoxypyridin-2-yl)methyl]sulfinyl]-5-difluoromethoxy-1H-benzimidazole;5-(Difluoromethoxy)-2-[[(3-methoxy-4-chloro-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole;5-(Difluoromethoxy)-2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole |
IUPAC Name: | 2-[(4-chloro-3-methoxypyridin-2-yl)methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole |
Description: | 2-{[(4-Chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl}-6-(difluorom ethoxy)-1H-benzimidazole is a derivative of 5-(Difluoromethoxy)-2[[(4-chloro-3-methoxy-2-pyridinyl)methyl]-thio]-1H-benzimidazole (D368890(M)) which is used in the preparation of isotopically substituted pantoprazole for treating gastrointestinal disorders. |
Molecular Weight: | 387.79 |
Molecular Formula: | C15H12ClF2N3O3S |
Canonical SMILES: | COC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)Cl |
InChI: | InChI=1S/C15H12ClF2N3O3S/c1-23-13-9(16)4-5-19-12(13)7-25(22)15-20-10-3-2-8(24-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21) |
InChI Key: | MZYFONHFAIZFRU-UHFFFAOYSA-N |
References: | Kohl, B., et al. PCT. Int. Appl., (2007) WO 2007012651 A1. |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 479 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 387.0255964 |
Formal Charge: | 0 |
Heavy Atom Count: | 25 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 387.0255964 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 96.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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