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
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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 | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
50712-67-9 / 2-(bromomethyl)-4-chlorobenzonitrile
Basic Information
CAS
50712-67-9
Multi CAS
No
Molecular Formula
C8H5BRCLN
Molecular Weight
230.490000
Exact Mass
228.929390
InChI
InChI=1S/C8H5BrClN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2
InChIKey
FKNQHVPLFJLZEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.8
TPSA
23.79
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
2.8
Consensus LogP
2.88
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.92
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
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3-ACETYLDEOXYNIVALENOL
- CAS RN: 50722-38-8
- Product Code: starshine_CAS50722-38-8
- Purity/Analytical method: >99.0%
