CAS RN: 2429-73-4
Direct Blue 2
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.20250619 | 5g | In stock | Shanghai | Inquiry |
- Product code: ICTC0529
2429-73-4 / trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
Basic Information
CAS
2429-73-4
Multi CAS
No
Molecular Formula
C32H21N6Na3O11S3
Molecular Weight
830.700000
Exact Mass
830.012352
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+]
InChI
InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3
InChIKey
FKVXIGHJGBQFIH-UHFFFAOYSA-K
Physical Properties
Physical Description
Direct blue 2 is a dark blue-black powder. (NTP, 1992)
Dark blue-black solid; [CAMEO]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
32
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
4
Molar refractivity
184.17
TPSA
313.54
LogP / Solubility
WLOGP
-3.21
MLOGP
-2.75
XLogP3
-3.21
Consensus LogP
-3.06
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-10.07
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
