5-Acetoxymethyl-2,3-dimethyl-4-chloropyridine N-oxide - CAS 1159976-98-3
Catalog: |
BB075526 |
Product Name: |
5-Acetoxymethyl-2,3-dimethyl-4-chloropyridine N-oxide |
CAS: |
1159976-98-3 |
Synonyms: |
4-Chloro-5,6-dimethyl-3-pyridinemethanol 3-Acetate 1-Oxide |
IUPAC Name: | (4-chloro-5,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl acetate |
Description: | Intermediate in the preparation of Omeprazole metabolites. |
Molecular Weight: | 229.66 |
Molecular Formula: | C10H12ClNO3 |
Canonical SMILES: | CC1=C(C(=C[N+](=C1C)[O-])COC(=O)C)Cl |
InChI: | InChI=1S/C10H12ClNO3/c1-6-7(2)12(14)4-9(10(6)11)5-15-8(3)13/h4H,5H2,1-3H3 |
InChI Key: | RKPWKVGMLBEXFA-UHFFFAOYSA-N |
Solubility: | Chloroform, Dichloromethane, Methanol |
Appearance: | Yellow Solid |
Complexity: | 237 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 229.0505709 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 229.0505709 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 51.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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