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CAS 863029-89-4 2-(((4-Chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1H-benzo[d]imidazole molecular structure lightbox
CAS RN: 863029-89-4

2-(((4-Chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1H-benzo[d]imidazole

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251012 50mg / 250mg Out of stock 8-10 business days Inquiry
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Batchno.20250514 100mg In stock Shanghai Inquiry
Batchno.20250104 250mg In stock Shanghai Inquiry
Batchno.20250521 50mg In stock Shanghai Inquiry
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863029-89-4 / 2-[(4-chloro-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole

4-Desmethoxy-4-chloro Omeprazole | 4-Desmethoxy-4-chloroomeprazole | Omeprazole Impurity H

Standard CAS: 863029-89-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
863029-89-4
Multi CAS
Yes
Molecular Formula
C16H16CLN3O2S
Molecular Weight
349.800000
Exact Mass
349.065176
SMILES
CC1=CN=C(C(=C1Cl)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey
LZEPUBIBIWJUSW-UHFFFAOYSA-N
Synonyms
4-Desmethoxy-4-chloro Omeprazole 4-Desmethoxy-4-chloroomeprazole Omeprazole Impurity H Omeprazole impurity H [EP] UNII-N2326913HU

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.48
TPSA
67.87

LogP / Solubility

WLOGP
3.54
MLOGP
3.14
XLogP3
2.9
Consensus LogP
3.19
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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