CAS RN: 91-29-2
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS91-29-2
- Purity/Analytical Methods: >99.0%
91-29-2 / 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid
Basic Information
CAS
91-29-2
Multi CAS
Yes
Molecular Formula
C12H11N3O5S
Molecular Weight
309.300000
Exact Mass
309.041942
InChI
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
InChIKey
GSITZZUEHIPPMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
77.05
TPSA
135.56
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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