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, 10g, 25g, 5g, 0.1g, 0.25g, 100g, 1000g
- Available purity: >97%
- Inventory rows with stock: 13
- 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 | Hong Kong | Inquiry |
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | -- | 5 In Stock | Beijing | Inquiry |
| 25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 4 In Stock | Shanghai | Inquiry |
| 25g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 5g | -- | 3 In Stock | Hong Kong | Inquiry |
| 0.1g | -- | 2 In Stock | Beijing | Inquiry |
| 0.1g | >97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
1154426-16-0 / ethyl 2-fluoro-6-nitrobenzoate
ethyl 2-fluoro-6-nitrobenzoate | MFCD10566814 | Benzoic acid, 2-fluoro-6-nitro-, ethyl ester
Basic Information
CAS
1154426-16-0
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
CCOC(=O)C1=C(C=CC=C1F)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-2-15-9(12)8-6(10)4-3-5-7(8)11(13)14/h3-5H,2H2,1H3
InChIKey
AQTBBISJVNTXEV-UHFFFAOYSA-N
Synonyms
ethyl 2-fluoro-6-nitrobenzoate
MFCD10566814
Benzoic acid, 2-fluoro-6-nitro-, ethyl ester
Ethyl2-Fluoro-6-nitrobenzoate
SCHEMBL1555582
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
49.01
TPSA
69.44
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.66
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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