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CAS 7559-04-8 D-α-Tocopherylquinone molecular structure lightbox
CAS RN: 7559-04-8

D-α-Tocopherylquinone

  • Product code: SSC-185034
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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 7559-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

7559-04-8 / 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 7559-04-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7559-04-8
Multi CAS
Yes
Molecular Formula
C29H50O3
Molecular Weight
446.700000
Exact Mass
446.375995
InChI
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3
InChIKey
LTVDFSLWFKLJDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.79
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
1
Molar refractivity
135.66
TPSA
54.37

LogP / Solubility

WLOGP
7.76
MLOGP
6.86
XLogP3
8.8
Consensus LogP
7.81
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.81
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)
0.07

Drug-likeness / Medicinal Chemistry

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

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