CAS RN: 273748-51-9
2-(pyridin-3-ylmethyl)quinuclidin-3-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS273748-51-9
- Purity/Analytical Methods: >99.0%
273748-51-9 / 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
Basic Information
CAS
273748-51-9
Multi CAS
No
Molecular Formula
C13H16N2O
Molecular Weight
216.280000
Exact Mass
216.126263
SMILES
C1CN2CCC1C(=O)C2CC3=CN=CC=C3
InChI
InChI=1S/C13H16N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h1-2,5,9,11-12H,3-4,6-8H2
InChIKey
RDZRUHBKCNPOPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.03
TPSA
33.2
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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