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: 5g, 10g, 1g, 25g, 0.1g, 0.25g, 1000g
- Available purity: ≥95%
- Inventory rows with stock: 12
- 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 |
|---|---|---|---|---|
| 5g | -- | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | -- | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 1g | -- | 4 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 4 In Stock | Shenzhen | Inquiry |
| 25g | -- | 4 In Stock | Beijing | Inquiry |
| 25g | ≥95% | 4 In Stock | Beijing | Inquiry |
| 0.1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
52485-05-9 / 3-acetyloxy-4-ethoxy-4-oxobutanoic acid
Basic Information
CAS
52485-05-9
Multi CAS
Yes
Molecular Formula
C8H12O6
Molecular Weight
204.180000
Exact Mass
204.063388
InChI
InChI=1S/C8H12O6/c1-3-13-8(12)6(4-7(10)11)14-5(2)9/h6H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKey
LEYRJIGDJYRCMY-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.44
TPSA
89.9
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.1
Consensus LogP
-0.06
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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