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, 5g, 10g, 1g
- Available purity: >98%
- Inventory rows with stock: 5
- 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 | >98% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 4 In Stock | Shenzhen | Inquiry |
| 10g | >98% | 4 In Stock | Beijing | Inquiry |
| 1g | >98% | 3 In Stock | Shanghai | Inquiry |
89891-70-3 / 2-bromo-4-formylbenzonitrile
Basic Information
CAS
89891-70-3
Multi CAS
No
Molecular Formula
BC8H4ORn
Molecular Weight
210.030000
Exact Mass
208.947630
InChI
InChI=1S/C8H4BrNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKey
UTYYRLJAFLKUTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.24
TPSA
40.86
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.94
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
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)
-2.49
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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6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione
- CAS RN: 89891-77-0
- Product Code: starshine_CAS89891-77-0
- Purity/Analytical method: >99.0%
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