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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
5042-33-1 / sodium 4-amino-3-nitrobenzenesulfonate
Basic Information
CAS
5042-33-1
Multi CAS
Yes
Molecular Formula
C6H5N2NAO5S
Molecular Weight
240.170000
Exact Mass
239.981687
InChI
InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1
InChIKey
SXTOGAIYFMTUAD-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
45.47
TPSA
126.36
LogP / Solubility
WLOGP
-2.91
MLOGP
-2.56
XLogP3
-2.91
Consensus LogP
-2.79
Log S (ESOL)
0.34
Class (ESOL)
Highly soluble
Log S (Ali)
0.58
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.96
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)
-6.25
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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4-Chloroaniline-3-sulfonic Acid
- CAS RN: 88-43-7
- Product Code: ICTC0116
- Purity/Analytical method: >98.0%(T)(HPLC)
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