CAS RN: 5950-19-6
3-CHLORO-3-METHYLBUTANONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5950-19-6
- Purity/Analytical Methods: >99.0%
5950-19-6 / 3-chloro-3-methylbutan-2-one
Basic Information
CAS
5950-19-6
Multi CAS
Yes
Molecular Formula
C5H9CLO
Molecular Weight
120.580000
Exact Mass
120.034193
InChI
InChI=1S/C5H9ClO/c1-4(7)5(2,3)6/h1-3H3
InChIKey
FTJRNNIDCLELRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
30.61
TPSA
17.07
LogP / Solubility
WLOGP
1.59
MLOGP
1.39
XLogP3
1.2
Consensus LogP
1.39
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.32
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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