CAS RN: 2101206-80-6
2,5-Dioxopyrrolidin-1-yl 3-(2-(4-formylbenzamido)ethoxy)propanoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260119 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-80-6
- Purity/Analytical Methods: >99.0%
2101206-80-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-formylbenzoyl)amino]ethoxy]propanoate
Basic Information
CAS
2101206-80-6
Multi CAS
No
Molecular Formula
C17H18N2O7
Molecular Weight
362.300000
Exact Mass
362.111401
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCNC(=O)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C17H18N2O7/c20-11-12-1-3-13(4-2-12)17(24)18-8-10-25-9-7-16(23)26-19-14(21)5-6-15(19)22/h1-4,11H,5-10H2,(H,18,24)
InChIKey
ONVNDJSKJDFLTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
86.78
TPSA
119.08
LogP / Solubility
WLOGP
0.24
MLOGP
0.23
XLogP3
-0.5
Consensus LogP
-0.01
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-4.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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