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CAS 597-71-7 Pentaerythritol Tetraacetate molecular structure lightbox
CAS RN: 597-71-7

Pentaerythritol Tetraacetate

  • Product code: SSC-168235
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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: 25g
  • Available purity: 98.0%
  • 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 597-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g 98.0% 0 Out of Stock Shanghai Inquiry

597-71-7 / [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] acetate

Standard CAS: 597-71-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
597-71-7
Multi CAS
Yes
Molecular Formula
C13H20O8
Molecular Weight
304.290000
Exact Mass
304.115818
InChI
InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3
InChIKey
OUHCZCFQVONTOC-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid; [Merck Index] White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
68.97
TPSA
105.2

LogP / Solubility

WLOGP
0.23
MLOGP
0.21
XLogP3
-0.1
Consensus LogP
0.11
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

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
No
Log Kp (skin permeation)
-4.42

Drug-likeness / Medicinal Chemistry

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

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