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CAS 1252257-56-9 SPDP-PEG8-NHS ester molecular structure lightbox
CAS RN: 1252257-56-9

SPDP-PEG8-NHS ester

  • Product code: SSC-029952
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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: 1g
  • Available purity: ≥95%
  • 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 1252257-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1252257-56-9 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 1252257-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1252257-56-9
Multi CAS
No
Molecular Formula
C31H49N3O13S2
Molecular Weight
735.900000
Exact Mass
735.270681
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCSSC2=CC=CC=N2
InChI
InChI=1S/C31H49N3O13S2/c35-27(7-26-48-49-28-3-1-2-8-33-28)32-9-11-40-13-15-42-17-19-44-21-23-46-25-24-45-22-20-43-18-16-41-14-12-39-10-6-31(38)47-34-29(36)4-5-30(34)37/h1-3,8H,4-7,9-26H2,(H,32,35)
InChIKey
HKFFRXQWQMCBEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
33
H-bond acceptors
16
H-bond donors
1
Molar refractivity
178.53
TPSA
179.51

LogP / Solubility

WLOGP
1.46
MLOGP
1.35
XLogP3
-1.3
Consensus LogP
0.5
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-6.17

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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