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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 3 In Stock | Beijing | Inquiry |
| 1g | >97% | 3 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 3 In Stock | Beijing | Inquiry |
| 10g | >97% | 3 In Stock | Beijing | Inquiry |
| 25g | >97% | 3 In Stock | Shenzhen | Inquiry |
5453-93-0 / prop-2-enyl 2-oxocyclohexane-1-carboxylate
Basic Information
CAS
5453-93-0
Multi CAS
Yes
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2,8H,1,3-7H2
InChIKey
MDTZVBVAVFIMBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.12
TPSA
43.37
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.78
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
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ethyl 1-methyl-2-oxo-cyclohexane-1-carboxylate
- CAS RN: 5453-94-1
- Product Code: SSC-162228
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