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: 5g, 10g, 0.25g, 1g, 25g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 3 In Stock | Shanghai | Inquiry |
| 10g | ≥95% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 25g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
1528607-78-4 / 1-(4-bromo-3,5-difluorophenyl)ethanone
Basic Information
CAS
1528607-78-4
Multi CAS
No
Molecular Formula
C8H5BrF2O
Molecular Weight
235.020000
Exact Mass
233.949180
SMILES
CC(=O)C1=CC(=C(C(=C1)F)Br)F
InChI
InChI=1S/C8H5BrF2O/c1-4(12)5-2-6(10)8(9)7(11)3-5/h2-3H,1H3
InChIKey
VAOKHDWJQCHTID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.06
TPSA
17.07
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
2.5
Consensus LogP
2.67
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.07
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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