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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
127-68-4 / sodium 3-nitrobenzenesulfonate
Basic Information
CAS
127-68-4
Multi CAS
No
Molecular Formula
C6H4NNaO5S
Molecular Weight
225.160000
Exact Mass
224.970788
SMILES
C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
InChI
InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKey
LJRGBERXYNQPJI-UHFFFAOYSA-M
Physical Properties
Physical Description
Dry Powder; Dry Powder, Other Solid; Other Solid; Pellets or Large Crystals
Solid; [IUCLID] Slightly yellow powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
41.06
TPSA
100.34
LogP / Solubility
WLOGP
-2.5
MLOGP
-2.19
XLogP3
-2.5
Consensus LogP
-2.4
Log S (ESOL)
0.15
Class (ESOL)
Highly soluble
Log S (Ali)
0.4
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.71
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)
-5.87
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
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H317 (92.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (92.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
