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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
883987-72-2 / methyl 3-fluoro-5-nitrobenzoate
Basic Information
CAS
883987-72-2
Multi CAS
Yes
Molecular Formula
C8FH6NO4
Molecular Weight
199.140000
Exact Mass
199.028086
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey
BMUQWLIUUPZAOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.39
TPSA
69.44
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
2.1
Consensus LogP
1.65
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.86
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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