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, 0.1g, 10g, 25g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 12
- 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 | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 4 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥95% | 4 In Stock | Hong Kong | Inquiry |
| 10g | -- | 4 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 4 In Stock | Shenzhen | Inquiry |
| 25g | -- | 4 In Stock | Beijing | Inquiry |
| 25g | ≥95% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 3 In Stock | Shenzhen | Inquiry |
| 5g | -- | 3 In Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 3 In Stock | Hong Kong | Inquiry |
21594-95-6 / 2-bromo-3-methylquinoxaline
Basic Information
CAS
21594-95-6
Multi CAS
No
Molecular Formula
C9H7BrN2
Molecular Weight
223.070000
Exact Mass
221.979260
SMILES
CC1=NC2=CC=CC=C2N=C1Br
InChI
InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3
InChIKey
YBJFSDXUCGYJSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
51.98
TPSA
25.78
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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