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CAS 682757-54-6 N-ETHYL-2-FLUORO-5-NITROBENZAMIDE molecular structure lightbox
CAS RN: 682757-54-6

N-ETHYL-2-FLUORO-5-NITROBENZAMIDE

  • Product code: SSC-177988
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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 682757-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

682757-54-6 / N-ethyl-2-fluoro-5-nitrobenzamide

Standard CAS: 682757-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682757-54-6
Multi CAS
No
Molecular Formula
C9FH9N2O3
Molecular Weight
212.180000
Exact Mass
212.059720
InChI
InChI=1S/C9H9FN2O3/c1-2-11-9(13)7-5-6(12(14)15)3-4-8(7)10/h3-5H,2H2,1H3,(H,11,13)
InChIKey
MIKHREUGNSJTED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.06
TPSA
72.24

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.43
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.96

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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