CAS RN: 2101206-30-6
2,5-Dioxopyrrolidin-1-yl 11-oxo-4,7,13-trioxa-10-azahexadec-15-yn-1-oate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-30-6
- Purity/Analytical Methods: >99.0%
2101206-30-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[(2-prop-2-ynoxyacetyl)amino]ethoxy]ethoxy]propanoate
Basic Information
CAS
2101206-30-6
Multi CAS
No
Molecular Formula
C16H22N2O8
Molecular Weight
370.350000
Exact Mass
370.137616
SMILES
C#CCOCC(=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C16H22N2O8/c1-2-7-25-12-13(19)17-6-9-24-11-10-23-8-5-16(22)26-18-14(20)3-4-15(18)21/h1H,3-12H2,(H,17,19)
InChIKey
XPZCDKUNWPDACM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.62
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
1
Molar refractivity
86.1
TPSA
120.47
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.05
XLogP3
-1.8
Consensus LogP
-1.36
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-5.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 2101206-32-8 Propanoic acid, 3-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101206-32-8.png)
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