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CAS 827-95-2 Sodium 3-nitrobenzoate molecular structure lightbox
CAS RN: 827-95-2

Sodium 3-nitrobenzoate

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250222 100g In stock Shanghai, Wuhan Inquiry
Batchno.20251023 1kg In stock Shanghai Inquiry
Batchno.20260427 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251104 500g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260617 5kg In stock Shanghai Inquiry
  • Product code: SSC-190768
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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: 500g
  • Available purity: ≥99%
  • 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 827-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥99% 0 Out of Stock Shenzhen Inquiry

827-95-2 / sodium 3-nitrobenzoate

Standard CAS: 827-95-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
827-95-2
Multi CAS
Yes
Molecular Formula
C7H4NNAO4
Molecular Weight
189.100000
Exact Mass
189.003802
InChI
InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
InChIKey
MUADFEZFSKAZLT-UHFFFAOYSA-M

Physical Properties

Physical Description
Other Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
37.43
TPSA
83.27

LogP / Solubility

WLOGP
-3.04
MLOGP
-2.67
XLogP3
-3.04
Consensus LogP
-2.92
Log S (ESOL)
0.69
Class (ESOL)
Highly soluble
Log S (Ali)
1.08
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.39
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-6.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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