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CAS 158041-84-0 O1-(DIMETHOXYTRITYL)TETRAETHYLENE GLYCOL molecular structure lightbox
CAS RN: 158041-84-0

O1-(DIMETHOXYTRITYL)TETRAETHYLENE GLYCOL

  • Product code: SSC-066660
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158041-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

158041-84-0 / 2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethanol

Standard CAS: 158041-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158041-84-0
Multi CAS
No
Molecular Formula
C29H36O7
Molecular Weight
496.600000
Exact Mass
496.246103
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCCOCCOCCOCCO
InChI
InChI=1S/C29H36O7/c1-31-27-12-8-25(9-13-27)29(24-6-4-3-5-7-24,26-10-14-28(32-2)15-11-26)36-23-22-35-21-20-34-19-18-33-17-16-30/h3-15,30H,16-23H2,1-2H3
InChIKey
URBJWDNLBGXKJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
17
H-bond acceptors
7
H-bond donors
1
Molar refractivity
137.81
TPSA
75.61

LogP / Solubility

WLOGP
4.05
MLOGP
3.6
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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