5-Acetoxymethyl-2,3-dimethyl-4-nitropyridine-1-oxide - CAS 120003-74-9
Catalog: |
BB054836 |
Product Name: |
5-Acetoxymethyl-2,3-dimethyl-4-nitropyridine-1-oxide |
CAS: |
120003-74-9 |
Synonyms: |
5,6-Dimethyl-4-nitro-3-pyridinemethanol-1-oxide Acetate (ester); 5,6-Dimethyl-4-nitro-3-acetate-3-pyridinemethanol-1-oxide |
IUPAC Name: | (5,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)methyl acetate |
Description: | 5-Acetoxymethyl-2,3-dimethyl-4-nitropyridine-1-oxide is a reactant used in the synthesis of urinary metabolites of omeprazole (O635000). |
Molecular Weight: | 240.21 |
Molecular Formula: | C10H12N2O5 |
Canonical SMILES: | CC1=C(C(=C[N+](=C1C)[O-])COC(=O)C)[N+](=O)[O-] |
InChI: | InChI=1S/C10H12N2O5/c1-6-7(2)11(14)4-9(5-17-8(3)13)10(6)12(15)16/h4H,5H2,1-3H3 |
InChI Key: | KZIMQYRTNGYWNL-UHFFFAOYSA-N |
References: | Renberg, L., et. al. Drug. Metab., Dispos., 17, 69 (1989). |
Complexity: | 304 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.07462149 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.07462149 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 97.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.1 |
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