![CAS 2231675-26-4 3-(aminomethyl)bicyclo[1.1.1]pentane-1-carbonitrile hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2231675-26-4.gif)
CAS RN: 2231675-26-4
3-(aminomethyl)bicyclo[1.1.1]pentane-1-carbonitrile hydrochloride
- Product code: SSC-108855
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 | Shenzhen | Inquiry |
2231675-26-4 / 3-(aminomethyl)bicyclo[1.1.1]pentane-1-carbonitrile;hydrochloride
Basic Information
CAS
2231675-26-4
Multi CAS
No
Molecular Formula
C7H11ClN2
Molecular Weight
158.630000
Exact Mass
158.061076
SMILES
C1C2(CC1(C2)C#N)CN.Cl
InChI
InChI=1S/C7H10N2.ClH/c8-4-6-1-7(2-6,3-6)5-9;/h1-4,8H2;1H
InChIKey
ZLBUZIDWVRUJOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.63
TPSA
49.81
LogP / Solubility
WLOGP
1.06
MLOGP
0.93
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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