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: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
84752-61-4 / 3-nitrobenzenesulfonic acid;pyridine
Basic Information
CAS
84752-61-4
Multi CAS
Yes
Molecular Formula
C11H10N2O5S
Molecular Weight
282.270000
Exact Mass
282.031043
InChI
InChI=1S/C6H5NO5S.C5H5N/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;1-2-4-6-5-3-1/h1-4H,(H,10,11,12);1-5H
InChIKey
WZZFZXZRKPNZOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.15
TPSA
110.4
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
1.92
Consensus LogP
1.85
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 26576-85-2
- Product Code: ICTB3104
- Purity/Analytical method: >98.0%(T)(HPLC)
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