![CAS 2231666-14-9 (1S,4S)-2-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2231666-14-9.gif)
CAS RN: 2231666-14-9
(1S,4S)-2-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane dihydrochloride
- Product code: SSC-108811
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 |
2231666-14-9 / (1S,4S)-2-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
Basic Information
CAS
2231666-14-9
Multi CAS
No
Molecular Formula
C8H18Cl2N2O
Molecular Weight
229.140000
Exact Mass
228.079619
SMILES
COCCN1C[C@@H]2C[C@H]1CN2.Cl.Cl
InChI
InChI=1S/C8H16N2O.2ClH/c1-11-3-2-10-6-7-4-8(10)5-9-7;;/h7-9H,2-6H2,1H3;2*1H/t7-,8-;;/m0../s1
InChIKey
HVJAAAVNFCLGIS-FOMWZSOGSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.14
TPSA
24.5
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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