CAS RN: 556801-41-3
N-benzyloxycarbonyl-3-fluoro-4-(4′-phenylpiperazinyl)aniline
- Product code: SSC-163594
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
556801-41-3 / benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
Basic Information
CAS
556801-41-3
Multi CAS
No
Molecular Formula
C24FH24N3O2
Molecular Weight
405.500000
Exact Mass
405.185255
InChI
InChI=1S/C24H24FN3O2/c25-22-17-20(26-24(29)30-18-19-7-3-1-4-8-19)11-12-23(22)28-15-13-27(14-16-28)21-9-5-2-6-10-21/h1-12,17H,13-16,18H2,(H,26,29)
InChIKey
GHXYHOFSDVPDMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.52
TPSA
44.81
LogP / Solubility
WLOGP
4.9
MLOGP
4.34
XLogP3
4.8
Consensus LogP
4.68
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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