CAS RN: 168827-96-1
Benzyl (2-((1,3-dioxoisoindolin-2-yl)oxy)ethyl)carbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250613 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS168827-96-1
- Purity/Analytical Methods: >99.0%
168827-96-1 / benzyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate
Basic Information
CAS
168827-96-1
Multi CAS
No
Molecular Formula
C18H16N2O5
Molecular Weight
340.300000
Exact Mass
340.105922
SMILES
C1=CC=C(C=C1)COC(=O)NCCON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16N2O5/c21-16-14-8-4-5-9-15(14)17(22)20(16)25-11-10-19-18(23)24-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,23)
InChIKey
GXENUDDTLQFBNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.52
TPSA
84.94
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
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
2.5
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