CAS RN: 1346597-56-5
Methyl 4-(4-Benzyl-1-piperazinyl)-3-fluorobenzoate
- Product code: SSC-042543
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1346597-56-5 / methyl 4-(4-benzylpiperazin-1-yl)-3-fluorobenzoate
Basic Information
CAS
1346597-56-5
Multi CAS
No
Molecular Formula
C19H21FN2O2
Molecular Weight
328.400000
Exact Mass
328.158706
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)F
InChI
InChI=1S/C19H21FN2O2/c1-24-19(23)16-7-8-18(17(20)13-16)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKey
MWXCPUSYMMSJEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
91.67
TPSA
32.78
LogP / Solubility
WLOGP
2.93
MLOGP
2.6
XLogP3
3.3
Consensus LogP
2.94
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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