![CAS 795290-96-9 ETHYL (2E)-2-(CHLOROACETYL)-3-[(4-ETHOXYPHENYL)AMINO]BUT-2-ENOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1719945.gif)
CAS RN: 795290-96-9
ETHYL (2E)-2-(CHLOROACETYL)-3-[(4-ETHOXYPHENYL)AMINO]BUT-2-ENOATE
- Product code: SSC-188671
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
795290-96-9 / ethyl (E)-4-chloro-2-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxybut-2-enoate
Basic Information
CAS
795290-96-9
Multi CAS
Yes
Molecular Formula
C16H20CLNO4
Molecular Weight
325.790000
Exact Mass
325.108086
InChI
InChI=1S/C16H20ClNO4/c1-4-21-13-8-6-12(7-9-13)18-11(3)15(14(19)10-17)16(20)22-5-2/h6-9,19H,4-5,10H2,1-3H3/b15-14+,18-11?
InChIKey
VRDSLMFQBDDCGC-LTBAWKKGSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.39
TPSA
68.12
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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