CAS RN: 20965-20-2
3-Bromobutyronitrile
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-099456
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
20965-20-2 / 3-bromobutanenitrile
Basic Information
CAS
20965-20-2
Multi CAS
No
Molecular Formula
C4H6BrN
Molecular Weight
148.000000
Exact Mass
146.968360
SMILES
CC(CC#N)Br
InChI
InChI=1S/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3
InChIKey
MBXSHBIQMDKTEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
28.62
TPSA
23.79
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.1
Consensus LogP
1.42
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.43
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
2
