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CAS 24973-59-9 2,4,6-Tri-tert-butylnitrosobenzene molecular structure lightbox
CAS RN: 24973-59-9

2,4,6-Tri-tert-butylnitrosobenzene

  • Product code: SSC-120327
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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: ≥98%
  • 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 24973-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

24973-59-9 / 1,3,5-tritert-butyl-2-nitrosobenzene

Standard CAS: 24973-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24973-59-9
Multi CAS
No
Molecular Formula
C18H29NO
Molecular Weight
275.400000
Exact Mass
275.224915
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)N=O)C(C)(C)C
InChI
InChI=1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKey
OSICDPWAPKXXHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
88
TPSA
29.43

LogP / Solubility

WLOGP
5.98
MLOGP
5.27
XLogP3
6.3
Consensus LogP
5.85
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.16

Drug-likeness / Medicinal Chemistry

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

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