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CAS 2112737-70-7 m-PEG8-(CH2)12-phosphonic acid ethyl ester molecular structure lightbox
CAS RN: 2112737-70-7

m-PEG8-(CH2)12-phosphonic acid ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250822 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112737-70-7
  • Purity/Analytical Methods: >99.0%
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2112737-70-7 / 1-diethoxyphosphoryl-12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecane

Standard CAS: 2112737-70-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112737-70-7
Multi CAS
No
Molecular Formula
C31H65O11P
Molecular Weight
644.800000
Exact Mass
644.426450
SMILES
CCOP(=O)(CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC)OCC
InChI
InChI=1S/C31H65O11P/c1-4-41-43(32,42-5-2)31-15-13-11-9-7-6-8-10-12-14-16-34-19-20-36-23-24-38-27-28-40-30-29-39-26-25-37-22-21-35-18-17-33-3/h4-31H2,1-3H3
InChIKey
YIGUPDSOXUBFRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
1
Rotatable bonds
38
H-bond acceptors
11
Molar refractivity
169.5
TPSA
109.37

LogP / Solubility

WLOGP
5.92
MLOGP
5.26
XLogP3
3.7
Consensus LogP
4.96
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.32
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

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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