CAS RN: 61439-80-3
2-Pentenoic acid, 3-methyl-5-phenyl-, methyl ester
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.20250718 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61439-80-3
- Purity/Analytical Methods: >99.0%
61439-80-3 / methyl (E)-3-methyl-5-phenylpent-2-enoate
Basic Information
CAS
61439-80-3
Multi CAS
Yes
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
InChI
InChI=1S/C13H16O2/c1-11(10-13(14)15-2)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/b11-10+
InChIKey
COLHOBDBQPCZGQ-ZHACJKMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
60.54
TPSA
26.3
LogP / Solubility
WLOGP
2.74
MLOGP
2.41
XLogP3
3.4
Consensus LogP
2.85
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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