![CAS 135908-42-8 methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/135908-42-8.gif)
CAS RN: 135908-42-8
methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
- Product code: SSC-044489
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
135908-42-8 / methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
Basic Information
CAS
135908-42-8
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
COC(=O)C12CCC(CC1)(CC2)C(=O)N
InChI
InChI=1S/C11H17NO3/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H2,12,13)
InChIKey
XGAHSDLSSUMLPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.78
TPSA
69.39
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.3
Consensus LogP
0.72
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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