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CAS 1539-06-6 4-Acetamido-3-nitrobenzoic acid molecular structure lightbox
CAS RN: 1539-06-6

4-Acetamido-3-nitrobenzoic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260201 100g In stock Inquiry
Batchno.20251031 1g In stock Inquiry
Batchno.20260128 25g In stock Inquiry
Batchno.20250225 5g In stock Inquiry
  • Product code: SSC-063288
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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 1539-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1539-06-6 / 4-acetamido-3-nitrobenzoic acid

Standard CAS: 1539-06-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1539-06-6
Multi CAS
No
Molecular Formula
C9H8N2O5
Molecular Weight
224.170000
Exact Mass
224.043321
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
BRQIMWBIZLRLSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.36
TPSA
109.54

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
0.7
Consensus LogP
1.02
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-3.2

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (90.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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