![CAS 431979-47-4 2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]aceticacidmethylester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/431979-47-4.gif)
CAS RN: 431979-47-4
2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]aceticacidmethylester
Product Availability
Choose a grade to view its available package options.
12 package records11 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250825 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260607 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260315 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250207 | 250mg | Out of stock | Inquiry | |
| Batchno.20250912 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260106 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260430 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS431979-47-4
- Purity/Analytical Methods: >99.0%
431979-47-4 / methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
Basic Information
CAS
431979-47-4
Multi CAS
Yes
Molecular Formula
C22H21CLN2O5
Molecular Weight
428.900000
Exact Mass
428.113900
InChI
InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3/b17-10+
InChIKey
RKKFQJXGAQWHBZ-LICLKQGHSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
115.15
TPSA
77.43
LogP / Solubility
WLOGP
4.1
MLOGP
3.63
XLogP3
4.3
Consensus LogP
4.01
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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