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CAS 164915-53-1 Sodium 3-Nitrosalicylate molecular structure lightbox
CAS RN: 164915-53-1

Sodium 3-Nitrosalicylate

  • Product code: SSC-072073
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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: 5g
  • 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 164915-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

164915-53-1 / sodium 2-carboxy-6-nitrophenolate

Standard CAS: 164915-53-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
164915-53-1
Multi CAS
No
Molecular Formula
C7H4NNaO5
Molecular Weight
205.100000
Exact Mass
204.998717
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])[O-])C(=O)O.[Na+]
InChI
InChI=1S/C7H5NO5.Na/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;/h1-3,9H,(H,10,11);/q;+1/p-1
InChIKey
DLXOJVOMIITILS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.5
TPSA
103.5

LogP / Solubility

WLOGP
-2.63
MLOGP
-2.31
XLogP3
-2.63
Consensus LogP
-2.52
Log S (ESOL)
0.36
Class (ESOL)
Highly soluble
Log S (Ali)
0.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.95
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)
-5.84

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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