CAS RN: 2648-71-7
3-Bromo-3-methyl-2-butanone
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
- Product code: SSC-124272
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 | Beijing | Inquiry |
2648-71-7 / 3-bromo-3-methylbutan-2-one
Basic Information
CAS
2648-71-7
Multi CAS
No
Molecular Formula
C5H9BrO
Molecular Weight
165.030000
Exact Mass
163.983680
SMILES
CC(=O)C(C)(C)Br
InChI
InChI=1S/C5H9BrO/c1-4(7)5(2,3)6/h1-3H3
InChIKey
XHCWDDGZFBAXRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
33.69
TPSA
17.07
LogP / Solubility
WLOGP
1.75
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.53
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.48
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
