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CAS 1391506-12-9 (9R)-6′-Methoxycinchonan-9-amine trihydrochloride molecular structure lightbox
CAS RN: 1391506-12-9

(9R)-6′-Methoxycinchonan-9-amine trihydrochloride

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 100mg Out of stock Inquiry
Batchno.20251025 1g Out of stock Inquiry
Batchno.20250909 250mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251123 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1391506-12-9
  • Purity/Analytical Methods: >99.0%
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1391506-12-9 / (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;trihydrochloride

Standard CAS: 1391506-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391506-12-9
Multi CAS
No
Molecular Formula
C20H28Cl3N3O
Molecular Weight
432.800000
Exact Mass
431.129796
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)N.Cl.Cl.Cl
InChI
InChI=1S/C20H25N3O.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;;;/h3-6,8,11,13-14,19-20H,1,7,9-10,12,21H2,2H3;3*1H/t13-,14-,19+,20+;;;/m0.../s1
InChIKey
GZXDEKGNTLNSGM-NJXLIEGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.74
TPSA
51.38

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
4.41
Consensus LogP
4.24
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
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)
-2.23

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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