![CAS 7598-70-1 diethyl 2-[(4-nitrophenyl)methyl]propanedioate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/7598-70-1.gif)
CAS RN: 7598-70-1
diethyl 2-[(4-nitrophenyl)methyl]propanedioate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-185408
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 |
7598-70-1 / diethyl 2-[(4-nitrophenyl)methyl]propanedioate
Basic Information
CAS
7598-70-1
Multi CAS
No
Molecular Formula
C14H17NO6
Molecular Weight
295.290000
Exact Mass
295.105587
InChI
InChI=1S/C14H17NO6/c1-3-20-13(16)12(14(17)21-4-2)9-10-5-7-11(8-6-10)15(18)19/h5-8,12H,3-4,9H2,1-2H3
InChIKey
DDENYKBUELXLAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
73.56
TPSA
95.74
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
2.6
Consensus LogP
2.05
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-3.19
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
