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CAS 1835759-86-8 Benzyloxy carbonyl-PEG3-t-butyl ester molecular structure lightbox
CAS RN: 1835759-86-8

Benzyloxy carbonyl-PEG3-t-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1835759-86-8
  • Purity/Analytical Methods: >99.0%
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1835759-86-8 / benzyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate

Standard CAS: 1835759-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1835759-86-8
Multi CAS
No
Molecular Formula
C21H32O7
Molecular Weight
396.500000
Exact Mass
396.214803
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C21H32O7/c1-21(2,3)28-20(23)10-12-25-14-16-26-15-13-24-11-9-19(22)27-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3
InChIKey
DXVVQGGYMXXZME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
7
Molar refractivity
103.77
TPSA
80.29

LogP / Solubility

WLOGP
2.9
MLOGP
2.58
XLogP3
1.9
Consensus LogP
2.46
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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