Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
133318-40-8 / diethyl 2-oxopropanedioate;hydrate
Basic Information
CAS
133318-40-8
Multi CAS
No
Molecular Formula
C7H12O6
Molecular Weight
192.170000
Exact Mass
192.063388
SMILES
CCOC(=O)C(=O)C(=O)OCC.O
InChI
InChI=1S/C7H10O5.H2O/c1-3-11-6(9)5(8)7(10)12-4-2;/h3-4H2,1-2H3;1H2
InChIKey
OEWWEABZDCFLPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
41.89
TPSA
101.17
LogP / Solubility
WLOGP
-1.14
MLOGP
-1.01
XLogP3
-1.14
Consensus LogP
-1.1
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.7
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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