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: 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
235428-18-9 / N-ethyl-4-fluoro-3-nitrobenzamide
Basic Information
CAS
235428-18-9
Multi CAS
No
Molecular Formula
C9H9FN2O3
Molecular Weight
212.180000
Exact Mass
212.059720
SMILES
CCNC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H9FN2O3/c1-2-11-9(13)6-3-4-7(10)8(5-6)12(14)15/h3-5H,2H2,1H3,(H,11,13)
InChIKey
OZFUFLXVRLCAHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.06
TPSA
72.24
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.43
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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