CAS RN: 1234321-81-3
Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250630 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1234321-81-3
- Purity/Analytical Methods: >99.0%
1234321-81-3 / methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
Basic Information
CAS
1234321-81-3
Multi CAS
No
Molecular Formula
C13H12F3NO3
Molecular Weight
287.230000
Exact Mass
287.076928
SMILES
CC(=O)N/C(=C\C(=O)OC)/CC1=CC(=C(C=C1F)F)F
InChI
InChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)/b9-5-
InChIKey
IZFJPBWBAPIUAN-UITAMQMPSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.94
TPSA
55.4
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
2.3
Consensus LogP
1.92
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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