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CAS 72386-53-9 tris(3,5,5-trimethylhexyl) phosphate molecular structure lightbox
CAS RN: 72386-53-9

tris(3,5,5-trimethylhexyl) phosphate

  • Product code: SSC-181908
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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: 5g
  • 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 72386-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

72386-53-9 / tris(3,5,5-trimethylhexyl) phosphate

Standard CAS: 72386-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72386-53-9
Multi CAS
No
Molecular Formula
C27H57O4P
Molecular Weight
476.700000
Exact Mass
476.399447
InChI
InChI=1S/C27H57O4P/c1-22(19-25(4,5)6)13-16-29-32(28,30-17-14-23(2)20-26(7,8)9)31-18-15-24(3)21-27(10,11)12/h22-24H,13-21H2,1-12H3
InChIKey
XJLVCRZMJZCMTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
139.02
TPSA
44.76

LogP / Solubility

WLOGP
9.53
MLOGP
8.42
XLogP3
9.8
Consensus LogP
9.25
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.14

Drug-likeness / Medicinal Chemistry

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

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