CAS RN: 2226303-74-6
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-(2-propyn-1-yloxy)-
- Product code: SSC-107311
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2226303-74-6 / 2-(2,6-dioxopiperidin-3-yl)-5-prop-2-ynoxyisoindole-1,3-dione
Basic Information
CAS
2226303-74-6
Multi CAS
No
Molecular Formula
C16H12N2O5
Molecular Weight
312.280000
Exact Mass
312.074621
SMILES
C#CCOC1=CC2=C(C=C1)C(=O)N(C2=O)C3CCC(=O)NC3=O
InChI
InChI=1S/C16H12N2O5/c1-2-7-23-9-3-4-10-11(8-9)16(22)18(15(10)21)12-5-6-13(19)17-14(12)20/h1,3-4,8,12H,5-7H2,(H,17,19,20)
InChIKey
GDWXJPQKRQMMQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.44
TPSA
92.78
LogP / Solubility
WLOGP
0.1
MLOGP
0.1
XLogP3
0.4
Consensus LogP
0.2
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55
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
3
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