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CAS 12224-06-5 Fluorescent brightener 85 molecular structure lightbox
CAS RN: 12224-06-5

Fluorescent brightener 85

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5 package records5 with current stock1 grade group
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Batchno.20250721 100g In stock Inquiry
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  • Product code: starshine_CAS12224-06-5
  • Purity/Analytical Methods: >99.0%
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12224-06-5 / disodium;5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Standard CAS: 12224-06-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12224-06-5
Multi CAS
No
Molecular Formula
C36H34N12Na2O8S2
Molecular Weight
872.800000
Exact Mass
872.185937
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NCCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C36H36N12O8S2.2Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b12-11+;;
InChIKey
HIMNALZNLAOESZ-YHPRVSEPSA-L

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
36
Fraction Csp3
0.11
Rotatable bonds
18
H-bond acceptors
20
H-bond donors
8
Molar refractivity
214.56
TPSA
304.38

LogP / Solubility

WLOGP
-2.17
MLOGP
-1.83
XLogP3
-2.17
Consensus LogP
-2.06
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly 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)
-9.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 6 of 6 companies. For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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