CAS RN: 2718-90-3
Disodium 4,4′-Diazidostilbene-2,2′-disulfonate Tetrahydrate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTD1606
- Purity/Analytical Methods: >98.0%(T)(HPLC)
2718-90-3 / disodium;3-(azanidylidenehydrazinylidene)-6-[2-(4-diazonioimino-2-sulfonatocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-1,4-diene-1-sulfonate
Basic Information
CAS
2718-90-3
Multi CAS
No
Molecular Formula
C14H8N6Na2O6S2
Molecular Weight
466.400000
Exact Mass
465.974213
SMILES
C1=CC(=CC=C2C=CC(=N[N+]#N)C=C2S(=O)(=O)[O-])C(=CC1=NN=[N-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey
HYYYTIDWAIQGHI-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
30
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
95.75
TPSA
201.93
LogP / Solubility
WLOGP
-4.57
MLOGP
-3.99
XLogP3
-4.57
Consensus LogP
-4.38
Log S (ESOL)
0.41
Class (ESOL)
Highly soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.62
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)
-8.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: ICTA0930
- Purity/Analytical method: >97.0%(T)(HPLC)
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