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CAS 2100306-49-6 N-(Acid-PEG2)-N-bis(PEG2-propargyl) molecular structure lightbox
CAS RN: 2100306-49-6

N-(Acid-PEG2)-N-bis(PEG2-propargyl)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2100306-49-6
  • Purity/Analytical Methods: >99.0%
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2100306-49-6 / 3-[2-[2-[bis[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]propanoic acid

Standard CAS: 2100306-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-49-6
Multi CAS
No
Molecular Formula
C21H35NO8
Molecular Weight
429.500000
Exact Mass
429.236267
SMILES
C#CCOCCOCCN(CCOCCOCCC(=O)O)CCOCCOCC#C
InChI
InChI=1S/C21H35NO8/c1-3-9-25-15-18-28-12-6-22(7-13-29-19-16-26-10-4-2)8-14-30-20-17-27-11-5-21(23)24/h1-2H,5-20H2,(H,23,24)
InChIKey
JVZDIWKKKCXHEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.76
Rotatable bonds
23
H-bond acceptors
8
H-bond donors
1
Molar refractivity
111.27
TPSA
95.92

LogP / Solubility

WLOGP
0.13
MLOGP
0.14
XLogP3
-3.2
Consensus LogP
-0.98
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-5.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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