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CAS 1398044-51-3 Azido-PEG4-Amido-tri-(carboxyethoxymethyl)-methane molecular structure lightbox
CAS RN: 1398044-51-3

Azido-PEG4-Amido-tri-(carboxyethoxymethyl)-methane

  • Product code: SSC-050338
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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 1398044-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1398044-51-3 / 3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

Standard CAS: 1398044-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398044-51-3
Multi CAS
No
Molecular Formula
C24H42N4O14
Molecular Weight
610.600000
Exact Mass
610.269752
SMILES
C(COCCOCCOCCOCCN=[N+]=[N-])C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChI
InChI=1S/C24H42N4O14/c25-28-26-5-10-37-12-14-39-16-15-38-13-11-36-6-1-20(29)27-24(17-40-7-2-21(30)31,18-41-8-3-22(32)33)19-42-9-4-23(34)35/h1-19H2,(H,27,29)(H,30,31)(H,32,33)(H,34,35)
InChIKey
SRLVISRRXRYXHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.83
Rotatable bonds
31
H-bond acceptors
12
H-bond donors
4
Molar refractivity
142
TPSA
254.37

LogP / Solubility

WLOGP
0.08
MLOGP
0.12
XLogP3
-2.3
Consensus LogP
-0.7
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.39

Drug-likeness / Medicinal Chemistry

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

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