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CAS 69851-61-2 N,N’-Propane-1,3-diylbis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamide] molecular structure lightbox
CAS RN: 69851-61-2

N,N’-Propane-1,3-diylbis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamide]

  • Product code: SSC-179629
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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 69851-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

69851-61-2 / 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]propanamide

Standard CAS: 69851-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69851-61-2
Multi CAS
No
Molecular Formula
C37H58N2O4
Molecular Weight
594.900000
Exact Mass
594.439658
InChI
InChI=1S/C37H58N2O4/c1-34(2,3)26-20-24(21-27(32(26)42)35(4,5)6)14-16-30(40)38-18-13-19-39-31(41)17-15-25-22-28(36(7,8)9)33(43)29(23-25)37(10,11)12/h20-23,42-43H,13-19H2,1-12H3,(H,38,40)(H,39,41)
InChIKey
KJEKRODBOPOEGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
178.29
TPSA
98.66

LogP / Solubility

WLOGP
7.48
MLOGP
6.63
XLogP3
9
Consensus LogP
7.7
Log S (ESOL)
-7.78
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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