CAS RN: 36978-49-1
3-(P-CHLOROBENZOYL)-BUTYRIC 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.20250814 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS36978-49-1
- Purity/Analytical Methods: >99.0%
36978-49-1 / 5-(4-chlorophenyl)-5-oxopentanoic acid
Basic Information
CAS
36978-49-1
Multi CAS
Yes
Molecular Formula
C11H11CLO3
Molecular Weight
226.650000
Exact Mass
226.039672
InChI
InChI=1S/C11H11ClO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
InChIKey
BVLILROMUFYKGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.27
TPSA
54.37
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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