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, 0.1g, 0.25g, 10g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 4
- 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 | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
453566-14-8 / 3-bromo-5-cyanobenzoic acid
Basic Information
CAS
453566-14-8
Multi CAS
No
Molecular Formula
BC8H4O2Rn
Molecular Weight
226.030000
Exact Mass
224.942540
InChI
InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey
QJJKUQVSSJSXLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.82
TPSA
61.09
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.67
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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