CAS RN: 129488-34-2
3,4-Diacetoxycinnamamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250716 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS129488-34-2
- Purity/Analytical Methods: >99.0%
129488-34-2 / [2-acetyloxy-4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl] acetate
Basic Information
CAS
129488-34-2
Multi CAS
No
Molecular Formula
C13H13NO5
Molecular Weight
263.250000
Exact Mass
263.079373
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)N)OC(=O)C
InChI
InChI=1S/C13H13NO5/c1-8(15)18-11-5-3-10(4-6-13(14)17)7-12(11)19-9(2)16/h3-7H,1-2H3,(H2,14,17)/b6-4+
InChIKey
DUWHMOBTGPUYEL-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.29
TPSA
95.69
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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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