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CAS 2429-74-5 DIRECT BLUE 15 molecular structure lightbox
CAS RN: 2429-74-5

DIRECT BLUE 15

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7 package records7 with current stock2 grade groups
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Batchno.20260411 100g In stock Shanghai, Shandong Inquiry
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Batchno.20250715 5g In stock Shanghai, Hebei Inquiry
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Batchno.20251121 500g In stock Inquiry
  • Product code: starshine_CAS2429-74-5
  • Purity/Analytical Methods: >99.0%
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2429-74-5 / tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate

Standard CAS: 2429-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2429-74-5
Multi CAS
No
Molecular Formula
C34H24N6Na4O16S4
Molecular Weight
992.800000
Exact Mass
991.972241
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)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/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKey
OLSOUGWNONTDCK-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
11
H-bond acceptors
22
H-bond donors
4
Molar refractivity
205.24
TPSA
389.2

LogP / Solubility

WLOGP
-7.28
MLOGP
-6.31
XLogP3
-7.28
Consensus LogP
-6.96
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
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)
-13.95

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

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