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: 0.25g, 1g, 5g, 10g, 0.1g, 25g
- 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 |
|---|---|---|---|---|
| 0.25g | -- | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 3 In Stock | Hong Kong | Inquiry |
| 1g | -- | 2 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 5g | -- | 2 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 10g | -- | 2 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 25g | -- | 1 In Stock | Hong Kong | Inquiry |
| 25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
945399-56-4 / 3-bromo-1-methyl-5-nitroindole
Basic Information
CAS
945399-56-4
Multi CAS
No
Molecular Formula
BC9H7O2Rn2
Molecular Weight
255.070000
Exact Mass
253.969090
InChI
InChI=1S/C9H7BrN2O2/c1-11-5-8(10)7-4-6(12(13)14)2-3-9(7)11/h2-5H,1H3
InChIKey
SXCRAVYGWHOTBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
57.27
TPSA
48.07
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.5
Consensus LogP
2.62
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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