CAS RN: 1807988-36-8
Rabeprazole Impurity 2
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1807988-36-8
- Purity/Analytical Methods: >99.0%
1807988-36-8 / 1-(1H-benzimidazol-2-yl)-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-carboxylate
Basic Information
CAS
1807988-36-8
Multi CAS
No
Molecular Formula
C18H19N3O4
Molecular Weight
341.400000
Exact Mass
341.137556
SMILES
CC1=C(C=C[N+](=C1C(=O)[O-])C2=NC3=CC=CC=C3N2)OCCCOC
InChI
InChI=1S/C18H19N3O4/c1-12-15(25-11-5-10-24-2)8-9-21(16(12)17(22)23)18-19-13-6-3-4-7-14(13)20-18/h3-4,6-9H,5,10-11H2,1-2H3,(H-,19,20,22,23)
InChIKey
QRIXTKGKISMKKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.68
TPSA
91.15
LogP / Solubility
WLOGP
0.93
MLOGP
0.83
XLogP3
3.6
Consensus LogP
1.79
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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