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, 0.25g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 2
- 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 | ≥97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
226888-37-5 / methyl 2-(4-fluoro-3-nitrophenyl)acetate
Basic Information
CAS
226888-37-5
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
COC(=O)CC1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5H2,1H3
InChIKey
XRTVFSTWEJOKNN-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
4
Molar refractivity
48.77
TPSA
69.44
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.99
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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