CAS RN: 1284448-67-4
isopropyl 4-(4-bromophenyl)-4-oxobutanoate
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.20250819 | 1g / 5g / 10g | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1284448-67-4
- Purity/Analytical Methods: >99.0%
1284448-67-4 / propan-2-yl 4-(4-bromophenyl)-4-oxobutanoate
Basic Information
CAS
1284448-67-4
Multi CAS
No
Molecular Formula
C13H15BrO3
Molecular Weight
299.160000
Exact Mass
298.020460
SMILES
CC(C)OC(=O)CCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C13H15BrO3/c1-9(2)17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKey
LWPBQEOAFIAOMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
68.93
TPSA
43.37
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
2.9
Consensus LogP
3.08
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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