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CAS 57279-70-6 4-(2-Bromoethoxy)-1-nitrobenzene molecular structure lightbox
CAS RN: 57279-70-6

4-(2-Bromoethoxy)-1-nitrobenzene

  • Product code: SSC-165368
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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 57279-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

57279-70-6 / 4-bromo-2-ethoxy-1-nitrobenzene

Standard CAS: 57279-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57279-70-6
Multi CAS
Yes
Molecular Formula
BC8H8O3Rn
Molecular Weight
246.060000
Exact Mass
244.968760
InChI
InChI=1S/C8H8BrNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
InChIKey
SVFZXFVVGNPTEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.97
TPSA
52.37

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.66
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

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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