CAS RN: 5858-33-3
Bordeaux Red
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260108 | 1g | Out of stock | Inquiry |
- Product code: ICTB0779
5858-33-3 / disodium;3-hydroxy-4-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonate
Basic Information
CAS
5858-33-3
Multi CAS
Yes
Molecular Formula
C20H12N2NA2O7S2
Molecular Weight
502.400000
Exact Mass
501.988132
InChI
InChI=1S/C20H14N2O7S2.2Na/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
LHRXTFDXJQAGAV-UHFFFAOYSA-L
Physical Properties
Physical Description
Dark red powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
109.66
TPSA
159.35
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.79
XLogP3
-2.07
Consensus LogP
-1.98
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-7.25
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
3
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