Omeprazole Related Compound 13 HCl - CAS 86604-75-3

Name: Omeprazole Related Compound 13 HCl
Brand: BOC Sciences
Rating: 5 (1 reviews)

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

Technical Data

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

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