CAS RN: 931098-91-8
9-Amino-(9-deoxy)epi-dihydroquinine trihydrochloride
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.20260420 | 50mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS931098-91-8
- Purity/Analytical Methods: >99.0%
931098-91-8 / (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;trihydrochloride
Basic Information
CAS
931098-91-8
Multi CAS
Yes
Molecular Formula
C20H30CL3N3O
Molecular Weight
434.800000
Exact Mass
433.145446
InChI
InChI=1S/C20H27N3O.3ClH/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18;;;/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3;3*1H/t13-,14-,19-,20-;;;/m0.../s1
InChIKey
QINKDORAGBPFFS-HVHHAJEFSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.83
TPSA
51.38
LogP / Solubility
WLOGP
4.63
MLOGP
4.1
XLogP3
4.63
Consensus LogP
4.45
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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