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CAS 139-45-7 Tripropionin molecular structure lightbox
CAS RN: 139-45-7

Tripropionin

  • Product code: SSC-049141
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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: 500g
  • 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 139-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Shanghai Inquiry

139-45-7 / 2,3-di(propanoyloxy)propyl propanoate

Standard CAS: 139-45-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
139-45-7
Multi CAS
No
Molecular Formula
C12H20O6
Molecular Weight
260.280000
Exact Mass
260.125988
SMILES
CCC(=O)OCC(COC(=O)CC)OC(=O)CC
InChI
InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
InChIKey
YZWRNSARCRTXDS-UHFFFAOYSA-N

Physical Properties

Boiling Point
175.00 to 176.00 °C. @ 20.00 mm Hg
Density
1.065-1.082
Physical Description
colourless to pale yellow liquid with practically no odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
62.67
TPSA
78.9

LogP / Solubility

WLOGP
1.21
MLOGP
1.08
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.

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