![CAS 110590-29-9 2-Oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/110590-29-9.gif)
CAS RN: 110590-29-9
2-Oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid, 1,1-diMethylethyl ester
- Product code: SSC-011620
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
110590-29-9 / tert-butyl 2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
W14643
Basic Information
CAS
110590-29-9
Multi CAS
Yes
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
CC(C)(C)OC(=O)N1C2CCC(O1)C=C2
InChI
InChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3
InChIKey
KWICUYZLFNKYIA-UHFFFAOYSA-N
Synonyms
W14643
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.11
TPSA
38.77
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
1.9
Consensus LogP
2.05
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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