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CAS 2112737-74-1 N-(Tos-PEG4)-N-bis(PEG4-t-butyl ester) molecular structure lightbox
CAS RN: 2112737-74-1

N-(Tos-PEG4)-N-bis(PEG4-t-butyl ester)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112737-74-1
  • Purity/Analytical Methods: >99.0%
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2112737-74-1 / tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2112737-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112737-74-1
Multi CAS
No
Molecular Formula
C45H81NO18S
Molecular Weight
956.200000
Exact Mass
955.517436
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChI
InChI=1S/C45H81NO18S/c1-40-8-10-41(11-9-40)65(49,50)62-39-38-61-37-36-60-31-26-55-21-16-46(14-19-53-24-29-58-34-32-56-27-22-51-17-12-42(47)63-44(2,3)4)15-20-54-25-30-59-35-33-57-28-23-52-18-13-43(48)64-45(5,6)7/h8-11H,12-39H2,1-7H3
InChIKey
QKOYKXTUNUZJPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
6
Fraction Csp3
0.82
Rotatable bonds
44
H-bond acceptors
19
Molar refractivity
240.69
TPSA
200.74

LogP / Solubility

WLOGP
3.65
MLOGP
3.3
XLogP3
1.6
Consensus LogP
2.85
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.18
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
Yes
Log Kp (skin permeation)
-5.96

Drug-likeness / Medicinal Chemistry

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

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