![CAS 101351-09-1 2-[2-(4-aminophenoxy)ethyl]isoindole-1,3-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/101351-09-1.gif)
CAS RN: 101351-09-1
2-[2-(4-aminophenoxy)ethyl]isoindole-1,3-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260402 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS101351-09-1
- Purity/Analytical Methods: >99.0%
101351-09-1 / 2-[2-(4-aminophenoxy)ethyl]isoindole-1,3-dione
2-(2-(4-Aminophenoxy)ethyl)isoindoline-1,3-dione | 1H-Isoindole-1,3(2H)-dione, 2-[2-(4-aminophenoxy)ethyl]- | 2-[2-(4-aminophenoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
Basic Information
CAS
101351-09-1
Multi CAS
No
Molecular Formula
C16H14N2O3
Molecular Weight
282.290000
Exact Mass
282.100442
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC3=CC=C(C=C3)N
InChI
InChI=1S/C16H14N2O3/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10,17H2
InChIKey
MWIHYGXYALYNNF-UHFFFAOYSA-N
Synonyms
2-(2-(4-Aminophenoxy)ethyl)isoindoline-1,3-dione
1H-Isoindole-1,3(2H)-dione, 2-[2-(4-aminophenoxy)ethyl]-
2-[2-(4-aminophenoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[2-(4-aminophenoxy)ethyl]isoindole-1,3-dione
2-[2-(4-aminophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.16
TPSA
72.63
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
2.5
Consensus LogP
2.05
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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