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, 10g, 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 0.25g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 1 In Stock | Beijing | Inquiry |
| 10g | >97% | 1 In Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
72635-78-0 / 3-amino-4-bromobenzonitrile
Basic Information
CAS
72635-78-0
Multi CAS
No
Molecular Formula
BC7H5Rn2
Molecular Weight
197.030000
Exact Mass
195.963610
InChI
InChI=1S/C7H5BrN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChIKey
UAGGUNDAQDTCFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.27
TPSA
49.81
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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