![CAS 1193-42-6 1-Aminobicyclo[2.2.2]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1193-42-6.gif)
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 | Beijing | Inquiry |
1193-42-6 / bicyclo[2.2.2]octan-1-amine
4-aminobicyclo(2.2.2)octane | 4-aminobicyclo[2.2.2]octane | RefChem:329266
Basic Information
CAS
1193-42-6
Multi CAS
Yes
Molecular Formula
C8H15N
Molecular Weight
125.210000
Exact Mass
125.120449
SMILES
C1CC2(CCC1CC2)N
InChI
InChI=1S/C8H15N/c9-8-4-1-7(2-5-8)3-6-8/h7H,1-6,9H2
InChIKey
VCLQDVVELGHZMQ-UHFFFAOYSA-N
Synonyms
4-aminobicyclo(2.2.2)octane
4-aminobicyclo[2.2.2]octane
RefChem:329266
Bicyclo[2.2.2]octan-1-amine
1-Aminobicyclo[2.2.2]octane
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.11
TPSA
26.02
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
1.1
Consensus LogP
1.41
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
![CAS 1193-43-7 bicyclo[2.2.2]octan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1193-43-7.gif)
