CAS RN: 490030-46-1
1-(4-Trifluoromethoxy-phenyl)-piperazine hydrochloride
- Product code: SSC-155506
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 | Beijing | Inquiry |
490030-46-1 / 1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
Basic Information
CAS
490030-46-1
Multi CAS
No
Molecular Formula
C11H14CLF3N2O
Molecular Weight
282.690000
Exact Mass
282.074675
InChI
InChI=1S/C11H13F3N2O.ClH/c12-11(13,14)17-10-3-1-9(2-4-10)16-7-5-15-6-8-16;/h1-4,15H,5-8H2;1H
InChIKey
UZHKTRQNXZMHKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.46
TPSA
24.5
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.42
Consensus LogP
2.33
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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