CAS RN: 168960-94-9
(9R)-6′-Cinchonan-9-amine Trihydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250625 | 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS168960-94-9
- Purity/Analytical Methods: >99.0%
168960-94-9 / (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride
Basic Information
CAS
168960-94-9
Multi CAS
No
Molecular Formula
C19H26Cl3N3
Molecular Weight
402.800000
Exact Mass
401.119231
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)N.Cl.Cl.Cl
InChI
InChI=1S/C19H23N3.3ClH/c1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;;;/h2-7,9,13-14,18-19H,1,8,10-12,20H2;3*1H/t13-,14-,18+,19+;;;/m0.../s1
InChIKey
UNDYEFVAUOWZRJ-GEBXCJMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
112.19
TPSA
42.15
LogP / Solubility
WLOGP
4.4
MLOGP
3.89
XLogP3
4.4
Consensus LogP
4.23
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.29
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)
-2.06
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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