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CAS 131055-85-1 1-Fluoro-3(2-methoxyethoxy)-2-nitrobenzene molecular structure lightbox
CAS RN: 131055-85-1

1-Fluoro-3(2-methoxyethoxy)-2-nitrobenzene

  • Product code: SSC-037718
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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: ＞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 131055-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

131055-85-1 / 1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene

Standard CAS: 131055-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131055-85-1
Multi CAS
No
Molecular Formula
C9H10FNO4
Molecular Weight
215.180000
Exact Mass
215.059386
SMILES
COCCOC1=C(C(=CC=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H10FNO4/c1-14-5-6-15-8-4-2-3-7(10)9(8)11(12)13/h2-4H,5-6H2,1H3
InChIKey
SWHNFGFHPPSJAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
50.43
TPSA
61.6

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.78

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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