CAS RN: 52240-25-2
4-(4-Chlorophenyl)-3-methyl-4-oxobutyric Acid
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.20260326 | 200mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTC3290
- Purity/Analytical Methods: >97.0%(GC)(T)
52240-25-2 / 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
Basic Information
CAS
52240-25-2
Multi CAS
No
Molecular Formula
C11H11CLO3
Molecular Weight
226.650000
Exact Mass
226.039672
InChI
InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
SSAOBKRLGFAMTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.2
TPSA
54.37
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.2
Consensus LogP
2.38
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
