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CAS 2112731-51-6 N-(Azido-PEG3)-N-Boc-PEG3-NHS ester molecular structure lightbox
CAS RN: 2112731-51-6

N-(Azido-PEG3)-N-Boc-PEG3-NHS ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250222 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112731-51-6
  • Purity/Analytical Methods: >99.0%
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2112731-51-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2112731-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-51-6
Multi CAS
No
Molecular Formula
C26H45N5O12
Molecular Weight
619.700000
Exact Mass
619.306472
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C26H45N5O12/c1-26(2,3)42-25(35)30(9-13-39-17-21-41-19-15-37-11-7-28-29-27)8-12-38-16-20-40-18-14-36-10-6-24(34)43-31-22(32)4-5-23(31)33/h4-21H2,1-3H3
InChIKey
KGZHKOJBRRUXFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.85
Rotatable bonds
25
H-bond acceptors
13
Molar refractivity
148.53
TPSA
197.36

LogP / Solubility

WLOGP
1.63
MLOGP
1.49
XLogP3
0.1
Consensus LogP
1.07
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.04
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)
-5.34

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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