![CAS 1006592-59-1 3-[2-[2-[(1-Oxo-10-undecyn-1-yl)amino]ethoxy]ethoxy]propanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006592-59-1.gif)
CAS RN: 1006592-59-1
3-[2-[2-[(1-Oxo-10-undecyn-1-yl)amino]ethoxy]ethoxy]propanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester
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.20251205 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1006592-59-1
- Purity/Analytical Methods: >99.0%
1006592-59-1 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(undec-10-ynoylamino)ethoxy]ethoxy]propanoate
Propargyl-C8-amido-PEG2-NHS ester | 2,5-dioxopyrrolidin-1-yl 3-(2-(2-undec-10-ynamidoethoxy)ethoxy)propanoate | (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(undec-10-ynoylamino)ethoxy]ethoxy]propanoate
Basic Information
CAS
1006592-59-1
Multi CAS
No
Molecular Formula
C22H34N2O7
Molecular Weight
438.500000
Exact Mass
438.236601
SMILES
C#CCCCCCCCCC(=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C22H34N2O7/c1-2-3-4-5-6-7-8-9-10-19(25)23-14-16-30-18-17-29-15-13-22(28)31-24-20(26)11-12-21(24)27/h1H,3-18H2,(H,23,25)
InChIKey
OMCLMLMPUVUIQP-UHFFFAOYSA-N
Synonyms
Propargyl-C8-amido-PEG2-NHS ester
2,5-dioxopyrrolidin-1-yl 3-(2-(2-undec-10-ynamidoethoxy)ethoxy)propanoate
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(undec-10-ynoylamino)ethoxy]ethoxy]propanoate
Propanoic acid, 3-[2-[2-[(1-oxo-10-undecyn-1-yl)amino]ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester
orb1984899
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.73
Rotatable bonds
18
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.21
TPSA
111.24
LogP / Solubility
WLOGP
1.89
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.79
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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