Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 1 In Stock | Shanghai | Inquiry |
3952-66-7 / methyl 2-oxobutanoate
Basic Information
CAS
3952-66-7
Multi CAS
No
Molecular Formula
C5H8O3
Molecular Weight
116.110000
Exact Mass
116.047344
InChI
InChI=1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3
InChIKey
XPIWVCAMONZQCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
27.31
TPSA
43.37
LogP / Solubility
WLOGP
0.14
MLOGP
0.11
XLogP3
0.5
Consensus LogP
0.25
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-3.33
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
