![CAS 604803-79-4 1-Azabicyclo[2.2.2]octane-3-carboxylicacid,(3S)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/604803-79-4.gif)
CAS RN: 604803-79-4
1-Azabicyclo[2.2.2]octane-3-carboxylicacid,(3S)-(9CI)
- Product code: SSC-169058
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 | Hong Kong | Inquiry |
604803-79-4 / (3S)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
Basic Information
CAS
604803-79-4
Multi CAS
Yes
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
InChI
InChI=1S/C8H13NO2/c10-8(11)7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11)/t7-/m1/s1
InChIKey
PUIHXLMMFNAYNW-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.29
TPSA
40.54
LogP / Solubility
WLOGP
0.41
MLOGP
0.36
XLogP3
-2
Consensus LogP
-0.41
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 604803-81-8 1-Azabicyclo[2.2.2]octane-3-carboxylicacid,(3R)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/604803-81-8.gif)
