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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
58480-38-9 / sodium 3-(4-nitrophenoxy)propane-1-sulfonate
Basic Information
CAS
58480-38-9
Multi CAS
Yes
Molecular Formula
C9H10NNAO6S
Molecular Weight
283.240000
Exact Mass
283.012652
InChI
InChI=1S/C9H11NO6S.Na/c11-10(12)8-2-4-9(5-3-8)16-6-1-7-17(13,14)15;/h2-5H,1,6-7H2,(H,13,14,15);/q;+1/p-1
InChIKey
JUFRIUPMWSGUOL-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
57.77
TPSA
109.57
LogP / Solubility
WLOGP
-2.09
MLOGP
-1.83
XLogP3
-2.09
Consensus LogP
-2
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
Class (SILICOS-IT)
Very 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)
-5.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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