Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 25g, 5g, 10g, 100g, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 10
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 25g | -- | 5 In Stock | Beijing | Inquiry |
| 25g | >97% | 5 In Stock | Shanghai | Inquiry |
| 5g | -- | 4 In Stock | Shanghai | Inquiry |
| 5g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 10g | -- | 4 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 100g | -- | 2 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 2 In Stock | Beijing | Inquiry |
| 500g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 500g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
400-93-1 / 1-(4-fluoro-3-nitrophenyl)ethanone
Basic Information
CAS
400-93-1
Multi CAS
Yes
Molecular Formula
C8FH6NO3
Molecular Weight
183.140000
Exact Mass
183.033171
InChI
InChI=1S/C8H6FNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey
PTCNZDJJIOLIKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.06
TPSA
60.21
LogP / Solubility
WLOGP
1.94
MLOGP
1.7
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-168508
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