CAS RN: 1346597-48-5
4-(4-Benzyl-1-piperazinyl)-3-fluorobenzoic Acid
- Product code: SSC-042536
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 |
1346597-48-5 / 4-(4-benzylpiperazin-1-yl)-3-fluorobenzoic acid
Basic Information
CAS
1346597-48-5
Multi CAS
No
Molecular Formula
C18H19FN2O2
Molecular Weight
314.400000
Exact Mass
314.143056
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)O)F
InChI
InChI=1S/C18H19FN2O2/c19-16-12-15(18(22)23)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKey
SIPZJZUULXFBER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.29
TPSA
43.78
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
0.7
Consensus LogP
2.02
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.62
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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