CAS RN: 712-24-3
3-Nitroaniline-4-sulfonic Acid
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: ICTA0373
- Purity/Analytical Methods: >94.0%(HPLC)
712-24-3 / 4-amino-2-nitrobenzenesulfonic acid
Basic Information
CAS
712-24-3
Multi CAS
Yes
Molecular Formula
C6H6N2O5S
Molecular Weight
218.190000
Exact Mass
217.999742
InChI
InChI=1S/C6H6N2O5S/c7-4-1-2-6(14(11,12)13)5(3-4)8(9)10/h1-3H,7H2,(H,11,12,13)
InChIKey
ZNMGCJDUZADKPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
47.32
TPSA
123.53
LogP / Solubility
WLOGP
0.42
MLOGP
0.38
Consensus LogP
0.27
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: ICTB0888
- Purity/Analytical method: >98.0%(GC)(T)
