![CAS 39562-22-6 2-Methoxyethyl 2-[(3-nitrophenyl)methylene]acetoacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39562-22-6.gif)
CAS RN: 39562-22-6
2-Methoxyethyl 2-[(3-nitrophenyl)methylene]acetoacetate
- Product code: SSC-147237
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, 25g, 100g, 1g, 1000g
- Available purity: ≥95%
- Inventory rows with stock: 10
- 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 | Shanghai | Inquiry |
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 10g | -- | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | -- | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 100g | -- | 5 In Stock | Shanghai | Inquiry |
| 100g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 1g | -- | 2 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 1000g | -- | 0 Out of Stock | Shanghai | Inquiry |
39562-22-6 / 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Basic Information
CAS
39562-22-6
Multi CAS
Yes
Molecular Formula
C14H15NO6
Molecular Weight
293.270000
Exact Mass
293.089937
InChI
InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+
InChIKey
UVZJPCAZMGLNTB-UKTHLTGXSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
74.59
TPSA
95.74
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: SSC-147251
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