CAS RN: 1155843-55-2
(9R)- 9-isothiocyanato-6′-Methoxy-Cinchonan
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250404 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1155843-55-2
- Purity/Analytical Methods: >99.0%
1155843-55-2 / 4-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]-6-methoxyquinoline
Cinchonan, 9-isothiocyanato-6'-methoxy-, (9R)- | (1S,2R,4S,5R)-2-((R)-Isothiocyanato(6-methoxyquinolin-4-yl)methyl)-5-vinylquinuclidine
Basic Information
CAS
1155843-55-2
Multi CAS
Yes
Molecular Formula
C21H23N3OS
Molecular Weight
365.500000
Exact Mass
365.156184
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)N=C=S
InChI
InChI=1S/C21H23N3OS/c1-3-14-12-24-9-7-15(14)10-20(24)21(23-13-26)17-6-8-22-19-5-4-16(25-2)11-18(17)19/h3-6,8,11,14-15,20-21H,1,7,9-10,12H2,2H3/t14-,15-,20+,21+/m0/s1
InChIKey
LSVOKFWJXVMQEJ-VUEDXXQZSA-N
Synonyms
Cinchonan, 9-isothiocyanato-6'-methoxy-, (9R)-
(1S,2R,4S,5R)-2-((R)-Isothiocyanato(6-methoxyquinolin-4-yl)methyl)-5-vinylquinuclidine
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
107.83
TPSA
37.72
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
5.1
Consensus LogP
4.39
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-1.91
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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