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CAS 2086688-98-2 t-Boc-aminooxy-PEG5-propargyl molecular structure lightbox
CAS RN: 2086688-98-2

t-Boc-aminooxy-PEG5-propargyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2086688-98-2
  • Purity/Analytical Methods: >99.0%
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2086688-98-2 / tert-butyl N-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]carbamate

Standard CAS: 2086688-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086688-98-2
Multi CAS
No
Molecular Formula
C18H33NO8
Molecular Weight
391.500000
Exact Mass
391.220617
SMILES
CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCC#C
InChI
InChI=1S/C18H33NO8/c1-5-6-21-7-8-22-9-10-23-11-12-24-13-14-25-15-16-26-19-17(20)27-18(2,3)4/h1H,6-16H2,2-4H3,(H,19,20)
InChIKey
YDTYROCJIYKMDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
17
H-bond acceptors
8
H-bond donors
1
Molar refractivity
98.25
TPSA
93.71

LogP / Solubility

WLOGP
1.16
MLOGP
1.04
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29

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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