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CAS 2112731-54-9 N-(Azido-PEG3)-N-bis(PEG4-acid) molecular structure lightbox
CAS RN: 2112731-54-9

N-(Azido-PEG3)-N-bis(PEG4-acid)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2112731-54-9
  • Purity/Analytical Methods: >99.0%
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2112731-54-9 / 3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2112731-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-54-9
Multi CAS
No
Molecular Formula
C30H58N4O15
Molecular Weight
714.800000
Exact Mass
714.389867
SMILES
C(COCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCOCCC(=O)O)C(=O)O
InChI
InChI=1S/C30H58N4O15/c31-33-32-3-9-41-15-21-47-22-16-42-10-4-34(5-11-43-17-23-48-27-25-45-19-13-39-7-1-29(35)36)6-12-44-18-24-49-28-26-46-20-14-40-8-2-30(37)38/h1-28H2,(H,35,36)(H,37,38)
InChIKey
FXPSMOCUUZDFRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.93
Rotatable bonds
42
H-bond acceptors
15
H-bond donors
2
Molar refractivity
173.97
TPSA
228.13

LogP / Solubility

WLOGP
0.73
MLOGP
0.7
XLogP3
-3.7
Consensus LogP
-0.76
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-9.95
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.56

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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