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: >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% | 4 In Stock | Beijing | Inquiry |
| 5g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >95% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
31872-65-8 / 3-bromo-5-nitro-1H-pyridin-4-one
Basic Information
CAS
31872-65-8
Multi CAS
Yes
Molecular Formula
BC5H3O3Rn2
Molecular Weight
218.990000
Exact Mass
217.932700
InChI
InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
InChIKey
IIIJPRRVYYWKQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.42
TPSA
76
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
1.1
Consensus LogP
1.02
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.31
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
