CAS RN: 778649-18-6
BUTYROLACETONE 3
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260619 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS778649-18-6
- Purity/Analytical Methods: >99.0%
778649-18-6 / (2S,3R)-4-methylidene-5-oxo-2-propyloxolane-3-carboxylic acid
Basic Information
CAS
778649-18-6
Multi CAS
Yes
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
InChI
InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKey
SRQUTZJZABSZRQ-NKWVEPMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.05
TPSA
63.6
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1.3
Consensus LogP
1.04
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.16
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
2.5
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