Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1161883-51-7 / (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]acetate
Propargyl-PEG5-CH2CO2-NHS | Propargyl-PEG4-O-C1-NHS ester | MFCD31561142
Basic Information
CAS
1161883-51-7
Multi CAS
No
Molecular Formula
C17H25NO9
Molecular Weight
387.400000
Exact Mass
387.152931
SMILES
C#CCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C17H25NO9/c1-2-5-22-6-7-23-8-9-24-10-11-25-12-13-26-14-17(21)27-18-15(19)3-4-16(18)20/h1H,3-14H2
InChIKey
BNRYRRHZTIDZOR-UHFFFAOYSA-N
Synonyms
Propargyl-PEG5-CH2CO2-NHS
Propargyl-PEG4-O-C1-NHS ester
MFCD31561142
2,5-dioxopyrrolidin-1-yl 3,6,9,12,15-pentaoxaoctadec-17-ynoate
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]acetate
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.71
Rotatable bonds
16
H-bond acceptors
9
Molar refractivity
90.11
TPSA
109.83
LogP / Solubility
WLOGP
-0.69
MLOGP
-0.58
XLogP3
-1.4
Consensus LogP
-0.89
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-5.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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10,14-Dioxa-2,6,18,22-tetraazatricosanedioic acid, 12-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradec-1-yl)-7,17-dioxo-12-[[(phenylmethoxy)carbonyl]amino]-, 1,23-bis(1,1-dimethylethyl) ester
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![CAS 1162069-31-9 10,14-Dioxa-2,6,18,22-tetraazatricosanedioic acid, 12-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradec-1-yl)-7,17-dioxo-12-[[(phenylmethoxy)carbonyl]amino]-, 1,23-bis(1,1-dimethylethyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1162069-31-9.gif)