CAS RN: 833-85-2
4-p-toluoylbutyricacid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 1g | In stock | Shandong | Inquiry |
- Product code: starshine_CAS833-85-2
- Purity/Analytical Methods: >99.0%
833-85-2 / 5-(4-methylphenyl)-5-oxopentanoic acid
Basic Information
CAS
833-85-2
Multi CAS
Yes
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChIKey
MCWLCBLXRSXGTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57
TPSA
54.37
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.25
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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