CAS RN: 617722-55-1
Methyl 2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260630 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS617722-55-1
- Purity/Analytical Methods: >99.0%
617722-55-1 / methyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
Basic Information
CAS
617722-55-1
Multi CAS
Yes
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
InChI
InChI=1S/C14H14O4/c1-8(14(16)17-3)13-7-11-6-10(9(2)15)4-5-12(11)18-13/h4-6,13H,1,7H2,2-3H3
InChIKey
VRFFYSMCJGZOPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
65.72
TPSA
52.6
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.86
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
2
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