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CAS 728-40-5 DI-TERTBUTYLNITROPHENOL molecular structure lightbox
CAS RN: 728-40-5

DI-TERTBUTYLNITROPHENOL

  • Product code: SSC-182291
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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: ≥97%
  • 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 728-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

728-40-5 / 2,6-ditert-butyl-4-nitrophenol

Standard CAS: 728-40-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
728-40-5
Multi CAS
Yes
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
InChI
InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey
FCGKUUOTWLWJHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.16
TPSA
63.37

LogP / Solubility

WLOGP
3.9
MLOGP
3.43
XLogP3
4.7
Consensus LogP
4.01
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly 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)
-1.49

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

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