CAS RN: 173352-21-1
CM 346
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250820 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS173352-21-1
- Purity/Analytical Methods: >99.0%
173352-21-1 / 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine
Basic Information
CAS
173352-21-1
Multi CAS
No
Molecular Formula
C15H21N3O2S
Molecular Weight
307.400000
Exact Mass
307.135448
SMILES
CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3
InChI
InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
InChIKey
WWNUCVSRRUDYPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.25
TPSA
50.38
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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