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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
1232424-44-0 / methyl 4-bromo-3-cyanobenzoate
Basic Information
CAS
1232424-44-0
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
COC(=O)C1=CC(=C(C=C1)Br)C#N
InChI
InChI=1S/C9H6BrNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
InChIKey
OAXDJXKMGGXRNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.2
TPSA
50.09
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 1232431-81-0 3-Bromoimidazo[1,2-a]pyridin-8-ylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1232431-81-0.gif)
