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CAS 4553-89-3 disodium 4,4′-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate molecular structure lightbox
CAS RN: 4553-89-3

disodium 4,4′-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4553-89-3
  • Purity/Analytical Methods: >99.0%
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4553-89-3 / disodium;4-[2-[3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate

Standard CAS: 4553-89-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4553-89-3
Multi CAS
Yes
Molecular Formula
C27H18N4NA2O9S2
Molecular Weight
652.600000
Exact Mass
652.031059
InChI
InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKey
TUQJHVRCALPCHU-UHFFFAOYSA-L

Physical Properties

Physical Description
Reddish-brown powder or granules
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
26
Fraction Csp3
0.04
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
3
Molar refractivity
149.47
TPSA
217.55

LogP / Solubility

WLOGP
-5.25
MLOGP
-4.56
XLogP3
-5.25
Consensus LogP
-5.02
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.39
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)
-10.43

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

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