CAS RN: 26878-24-0
Methyl 2-(1,3-dioxoisoindol-2-yl)prop-2-enoate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260107 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS26878-24-0
- Purity/Analytical Methods: >99.0%
26878-24-0 / methyl 2-(1,3-dioxoisoindol-2-yl)prop-2-enoate
Basic Information
CAS
26878-24-0
Multi CAS
No
Molecular Formula
C12H9NO4
Molecular Weight
231.200000
Exact Mass
231.053158
SMILES
COC(=O)C(=C)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H9NO4/c1-7(12(16)17-2)13-10(14)8-5-3-4-6-9(8)11(13)15/h3-6H,1H2,2H3
InChIKey
OSVYRWKJPFHXTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.1
TPSA
63.68
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
1.5
Consensus LogP
1.11
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-3.44
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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