CAS RN: 154477-54-0
Methyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS154477-54-0
- Purity/Analytical Methods: >99.0%
154477-54-0 / methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
Basic Information
CAS
154477-54-0
Multi CAS
No
Molecular Formula
C15H19ClO3
Molecular Weight
282.760000
Exact Mass
282.102272
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCCl)C(=O)OC
InChI
InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3
InChIKey
ULWORPZJUIFPIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
75.77
TPSA
43.37
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-2.07
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
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