CAS RN: 2602-46-2
Direct Blue 6
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 250mg / 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTD0235
2602-46-2 / tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
Basic Information
CAS
2602-46-2
Multi CAS
No
Molecular Formula
C32H20N6Na4O14S4
Molecular Weight
932.800000
Exact Mass
931.951111
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4
InChIKey
MPCYPRXRVWZKGF-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
32
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
4
Molar refractivity
192.13
TPSA
370.74
LogP / Solubility
WLOGP
-7.3
MLOGP
-6.34
XLogP3
-7.3
Consensus LogP
-6.98
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
