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, 100g
- Available purity: >95%
- Inventory rows with stock: 7
- 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% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 3 In Stock | Beijing | Inquiry |
| 100g | >95% | 1 In Stock | Shanghai | Inquiry |
89892-38-6 / 2-bromo-4-(bromomethyl)benzonitrile
Basic Information
CAS
89892-38-6
Multi CAS
No
Molecular Formula
C8H5BR2N
Molecular Weight
274.940000
Exact Mass
274.876820
InChI
InChI=1S/C8H5Br2N/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3H,4H2
InChIKey
FOVQCPSLQZIRSB-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
51.49
TPSA
23.79
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
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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