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CAS 273401-28-8 Benzoic acid, 2-(acetylaMino)-5-fluoro-4-nitro- molecular structure lightbox
CAS RN: 273401-28-8

Benzoic acid, 2-(acetylaMino)-5-fluoro-4-nitro-

  • Product code: SSC-126450
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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 273401-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

273401-28-8 / 2-acetamido-5-fluoro-4-nitrobenzoic acid

Standard CAS: 273401-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
273401-28-8
Multi CAS
No
Molecular Formula
C9H7FN2O5
Molecular Weight
242.160000
Exact Mass
242.033899
SMILES
CC(=O)NC1=CC(=C(C=C1C(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C9H7FN2O5/c1-4(13)11-7-3-8(12(16)17)6(10)2-5(7)9(14)15/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKey
CNLJIEQUDKSTHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.32
TPSA
109.54

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-3.21

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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