![CAS 1624262-12-9 (S)-tert-Butyl 9-azabicyclo[3.3.1]-nona-2,4-diene-9-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1624262-12-9.gif)
CAS RN: 1624262-12-9
(S)-tert-Butyl 9-azabicyclo[3.3.1]-nona-2,4-diene-9-carboxylate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260203 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1624262-12-9
- Purity/Analytical Methods: >99.0%
1624262-12-9 / tert-butyl (5S)-9-azabicyclo[3.3.1]nona-1,3-diene-9-carboxylate
Basic Information
CAS
1624262-12-9
Multi CAS
No
Molecular Formula
C13H19NO2
Molecular Weight
221.290000
Exact Mass
221.141579
SMILES
CC(C)(C)OC(=O)N1[C@H]2CCCC1=CC=C2
InChI
InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)14-10-6-4-7-11(14)9-5-8-10/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m1/s1
InChIKey
NNGYRBYTTXSWKA-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.94
TPSA
29.54
LogP / Solubility
WLOGP
3.23
MLOGP
2.84
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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