Omeprazole Related Compound 13 HCl - CAS 86604-75-3
Catalog: |
BB037999 |
Product Name: |
Omeprazole Related Compound 13 HCl |
CAS: |
86604-75-3 |
Synonyms: |
2-Chloromethyl-3,5-dimethyl-4-methoxy pyridine hydrochloride; Omeprazole EP Impurity XI; 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine Hydrochloride; 2-Chloromethyl-4-methoxy-3,5-dimethylpyridine hydrochloride |
Related CAS: | 84006-10-0 (free base)
|
IUPAC Name: | 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;hydrochloride |
Description: | Omeprazole Related Compound 13 HCl is an impurity of Omeprazole. Omeprazole is a proton pump inhibitor used in the treatment of dyspepsia. It binds to the proton pump hydrogen-potassium adenosine triphosphatase (H+/K+ ATPase) and inhibits its activity and the parietal cell secretion of H+ ions into the gastric lumen. |
Molecular Weight: | 222.11 |
Molecular Formula: | C9H13Cl2NO |
Canonical SMILES: | CC1=CN=C(C(=C1OC)C)CCl.Cl |
InChI: | InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H |
InChI Key: | LCJDHJOUOJSJGS-UHFFFAOYSA-N |
Boiling Point: | 272.2 °C at 760 mmHg |
Melting Point: | 128-131 °C (lit.) |
Purity: | 97 % |
Appearance: | White to off-white crystalline powder |
Storage: | Store at RT |
MDL: | MFCD00277472 |
LogP: | 3.24780 |
GHS Hazard Statement: | H302 (30%): Harmful if swallowed [Warning Acute toxicity, oral]; H314 (70%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113512026-A | Synthesis method of esomeprazole sodium | 20210826 |
CN-113121499-A | Synthetic method and application of omeprazole | 20210413 |
CN-112358439-A | Omeprazole process impurity and preparation method thereof | 20201126 |
CN-112409251-A | Omeprazole process impurity and preparation method thereof | 20201126 |
CN-112142653-A | Preparation method of omeprazole intermediate | 20201022 |
PMID | Publication Date | Title | Journal |
17973478 | 20071126 | Mononuclear and polynuclear copper(I) complexes with a new N,N',S-donor ligand and with structural analogies to the copper thionein core | Inorganic chemistry |
Complexity: | 143 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.0374194 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.0374194 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 22.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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