CAS RN: 42781-12-4
2-Propanone, 1-(1-methylethoxy)- (9CI)
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.20260516 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS42781-12-4
- Purity/Analytical Methods: >99.0%
42781-12-4 / 1-propan-2-yloxypropan-2-one
Basic Information
CAS
42781-12-4
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
InChI
InChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3
InChIKey
SICINPWJIHTHON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.77
TPSA
26.3
LogP / Solubility
WLOGP
1
MLOGP
0.87
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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