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, 0.25g, 5g, 10g, 25g
- Available purity: >95%
- 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 | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 2 In Stock | Beijing | Inquiry |
| 5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
521980-82-5 / dimethyl 5-bromopyridine-2,3-dicarboxylate
Basic Information
CAS
521980-82-5
Multi CAS
Yes
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-14-8(12)6-3-5(10)4-11-7(6)9(13)15-2/h3-4H,1-2H3
InChIKey
JYRYOIMMYLBBNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
54.62
TPSA
65.49
LogP / Solubility
WLOGP
1.42
MLOGP
1.26
XLogP3
1.6
Consensus LogP
1.43
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-3.39
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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