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, 0.1g, 0.25g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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 | ≥95% | 1 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
328547-12-2 / methyl 2-bromo-5-fluoro-3-nitrobenzoate
Basic Information
CAS
328547-12-2
Multi CAS
No
Molecular Formula
BC8H5NO4Rf
Molecular Weight
278.030000
Exact Mass
276.938600
InChI
InChI=1S/C8H5BrFNO4/c1-15-8(12)5-2-4(10)3-6(7(5)9)11(13)14/h2-3H,1H3
InChIKey
ALJLYDZKUSJQBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.09
TPSA
69.44
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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