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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
144690-07-3 / ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
Basic Information
CAS
144690-07-3
Multi CAS
No
Molecular Formula
C11H16N2O3
Molecular Weight
224.260000
Exact Mass
224.116092
SMILES
CCCC1=NC(=C(N1)C(=O)OCC)C(=O)C
InChI
InChI=1S/C11H16N2O3/c1-4-6-8-12-9(7(3)14)10(13-8)11(15)16-5-2/h4-6H2,1-3H3,(H,12,13)
InChIKey
VZPSJLSTXDBKLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.54
TPSA
72.05
LogP / Solubility
WLOGP
1.74
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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