CAS RN: 4433-79-8
4′-Chloro-2′,5′-dimethoxyacetoacetanilide
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251009 | 100g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250309 | 1kg | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20260106 | 25g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250530 | 500g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan | Inquiry |
| Batchno.20250921 | 5g | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: ICTC2100
- Purity/Analytical Methods: >98.0%(HPLC)(N)
4433-79-8 / N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
Basic Information
CAS
4433-79-8
Multi CAS
Yes
Molecular Formula
C12H14CLNO4
Molecular Weight
271.690000
Exact Mass
271.061136
InChI
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
InChIKey
MOUVJGIRLPZEES-UHFFFAOYSA-N
Physical Properties
Physical Description
Dry Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.48
TPSA
64.63
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
