CAS RN: 18797-86-9
QUININE ACETATE
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250130 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS18797-86-9
- Purity/Analytical Methods: >99.0%
18797-86-9 / [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
Basic Information
CAS
18797-86-9
Multi CAS
No
Molecular Formula
C22H26N2O3
Molecular Weight
366.500000
Exact Mass
366.194343
SMILES
CC(=O)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC
InChI
InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/t15-,16-,21-,22+/m0/s1
InChIKey
LBXIBQQYUBUMMK-WWLNLUSPSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
104.57
TPSA
51.66
LogP / Solubility
WLOGP
3.74
MLOGP
3.31
XLogP3
3.5
Consensus LogP
3.52
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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- Product Code: starshine_CAS18800-28-7
- Purity/Analytical method: >99.0%
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