CAS RN: 59114-88-4
(E)-ethyl 3-(3-bromophenyl)acrylate
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.20250309 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS59114-88-4
- Purity/Analytical Methods: >99.0%
59114-88-4 / ethyl 3-(3-bromophenyl)prop-2-enoate
Basic Information
CAS
59114-88-4
Multi CAS
Yes
Molecular Formula
C11H11BRO2
Molecular Weight
255.110000
Exact Mass
253.994240
InChI
InChI=1S/C11H11BrO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3/b7-6+
InChIKey
MSSAFCYKWMNVMZ-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.81
TPSA
26.3
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.7
Consensus LogP
3.13
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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