CAS RN: 128-42-7
4,4′-Dinitrostilbene-2,2′-disulfonic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS128-42-7
- Purity/Analytical Methods: >99.0%
128-42-7 / 5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Basic Information
CAS
128-42-7
Multi CAS
No
Molecular Formula
C14H10N2O10S2
Molecular Weight
430.400000
Exact Mass
429.977687
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
InChIKey
UETHPMGVZHBAFB-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
94.75
TPSA
195.02
LogP / Solubility
WLOGP
2.17
MLOGP
1.93
XLogP3
1.3
Consensus LogP
1.8
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (61.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (61.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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