CAS RN: 5453-94-1
ethyl 1-methyl-2-oxo-cyclohexane-1-carboxylate
- Product code: SSC-162228
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, 5g, 0.1g, 0.25g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- 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% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 4 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
5453-94-1 / ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
Basic Information
CAS
5453-94-1
Multi CAS
Yes
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
InChI
InChI=1S/C10H16O3/c1-3-13-9(12)10(2)7-5-4-6-8(10)11/h3-7H2,1-2H3
InChIKey
JPZANUHBLDNRJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.22
TPSA
43.37
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.64
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
