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, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- 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 | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 2 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
25118-59-6 / 4-bromo-3-chlorobenzoic acid
Basic Information
CAS
25118-59-6
Multi CAS
No
Molecular Formula
C7H4BrClO2
Molecular Weight
235.460000
Exact Mass
233.908320
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)Br
InChI
InChI=1S/C7H4BrClO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey
PSKJIHDVFDVNBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.11
TPSA
37.3
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3.5
Consensus LogP
2.92
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
