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CAS 173414-89-6 m-C-tri(CH2-PEG1-NHS ester) molecular structure lightbox
CAS RN: 173414-89-6

m-C-tri(CH2-PEG1-NHS ester)

  • Product code: SSC-076152
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 173414-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry

173414-89-6 / (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-2-methylpropoxy]propanoate

Standard CAS: 173414-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173414-89-6
Multi CAS
No
Molecular Formula
C26H33N3O15
Molecular Weight
627.600000
Exact Mass
627.191167
SMILES
CC(COCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)ON2C(=O)CCC2=O)COCCC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C26H33N3O15/c1-26(14-39-11-8-23(36)42-27-17(30)2-3-18(27)31,15-40-12-9-24(37)43-28-19(32)4-5-20(28)33)16-41-13-10-25(38)44-29-21(34)6-7-22(29)35/h2-16H2,1H3
InChIKey
IMRQCGBFYSSHHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
15
Molar refractivity
135.95
TPSA
218.73

LogP / Solubility

WLOGP
-0.97
MLOGP
-0.8
XLogP3
-2.8
Consensus LogP
-1.52
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly 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)
-7.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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