CAS RN: 2020056-51-1
1-(3,3-difluorocyclobutyl)piperazine(WXC08972)
- Product code: SSC-095205
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 | Hong Kong | Inquiry |
2020056-51-1 / 1-(3,3-difluorocyclobutyl)piperazine
Basic Information
CAS
2020056-51-1
Multi CAS
No
Molecular Formula
C8H14F2N2
Molecular Weight
176.210000
Exact Mass
176.112505
SMILES
C1CN(CCN1)C2CC(C2)(F)F
InChI
InChI=1S/C8H14F2N2/c9-8(10)5-7(6-8)12-3-1-11-2-4-12/h7,11H,1-6H2
InChIKey
XSZMGPVGSMJLNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.41
TPSA
15.27
LogP / Solubility
WLOGP
0.69
MLOGP
0.6
XLogP3
0.8
Consensus LogP
0.7
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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