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, 100g
- Available purity: >95%
- Inventory rows with stock: 4
- 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% | 3 In Stock | Shenzhen | Inquiry |
| 10g | >95% | 3 In Stock | Beijing | Inquiry |
| 25g | >95% | 3 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 2 In Stock | Shanghai | Inquiry |
| 100g | >95% | 0 Out of Stock | Beijing | Inquiry |
25813-25-6 / 3,5-dibromo-1H-pyridin-4-one
Basic Information
CAS
25813-25-6
Multi CAS
No
Molecular Formula
C5H3Br2NO
Molecular Weight
252.890000
Exact Mass
252.856090
SMILES
C1=C(C(=O)C(=CN1)Br)Br
InChI
InChI=1S/C5H3Br2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
InChIKey
MXBBVOSRBZCCOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.46
TPSA
32.86
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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