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, 100g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 | >97% | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 100g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 4 In Stock | Shanghai | Inquiry |
| 25g | >97% | 4 In Stock | Hong Kong | Inquiry |
67197-53-9 / 2-(2,6-dibromophenyl)acetonitrile
Basic Information
CAS
67197-53-9
Multi CAS
No
Molecular Formula
C8H5BR2N
Molecular Weight
274.940000
Exact Mass
274.876820
InChI
InChI=1S/C8H5Br2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
InChIKey
OEJZMMCGURACCJ-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
51.16
TPSA
23.79
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
