CAS RN: 2228882-50-4
hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250524 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2228882-50-4
- Purity/Analytical Methods: >99.0%
2228882-50-4 / 1-ethynyl-3,3-difluorocyclobutan-1-amine;hydrochloride
Basic Information
CAS
2228882-50-4
Multi CAS
No
Molecular Formula
C6H8ClF2N
Molecular Weight
167.580000
Exact Mass
167.031333
SMILES
C#CC1(CC(C1)(F)F)N.Cl
InChI
InChI=1S/C6H7F2N.ClH/c1-2-5(9)3-6(7,8)4-5;/h1H,3-4,9H2;1H
InChIKey
BDHSBSTVXZTIIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.18
TPSA
26.02
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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