![CAS 2108646-79-1 bicyclo[1.1.1]pentan-1-ylmethanamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2108646-79-1.png)
CAS RN: 2108646-79-1
bicyclo[1.1.1]pentan-1-ylmethanamine hydrochloride
- Product code: SSC-100536
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2108646-79-1 / 1-bicyclo[1.1.1]pentanylmethanamine;hydrochloride
Basic Information
CAS
2108646-79-1
Multi CAS
No
Molecular Formula
C6H12ClN
Molecular Weight
133.620000
Exact Mass
133.065827
SMILES
C1C2CC1(C2)CN.Cl
InChI
InChI=1S/C6H11N.ClH/c7-4-6-1-5(2-6)3-6;/h5H,1-4,7H2;1H
InChIKey
XEDGCBXYNYJDNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.08
TPSA
26.02
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-2.71
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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