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CAS 16090-02-1 Fluorescent brightener 71 molecular structure lightbox
CAS RN: 16090-02-1

Fluorescent brightener 71

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  • Product code: starshine_CAS16090-02-1
  • Purity/Analytical Methods: >99.0%
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16090-02-1 / disodium;5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Standard CAS: 16090-02-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16090-02-1
Multi CAS
No
Molecular Formula
C40H38N12Na2O8S2
Molecular Weight
924.900000
Exact Mass
924.217237
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC=CC=C8.[Na+].[Na+]
InChI
InChI=1S/C40H40N12O8S2.2Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
InChIKey
VUJGKADZTYCLIL-YHPRVSEPSA-L

Physical Properties

Melting Point
>270 °C
Physical Description
Other Solid White solid; [ICSC] Off-white odorless granules or powder; Commercial form may also be aqueous slurry; [eChemPortal: SIDSUNEP] WHITE POWDER OR GRANULES
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
14
H-bond acceptors
20
H-bond donors
4
Molar refractivity
229.47
TPSA
264.8

LogP / Solubility

WLOGP
-1.31
MLOGP
-1.07
XLogP3
-1.31
Consensus LogP
-1.23
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

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)
-9.29

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
6.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H412 (37.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H320: Causes eye irritation [Warning Serious eye damage/eye irritation] H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501 P264+P265, P273, P305+P351+P338, P337+P317, P391, and P501 P264+P265, P305+P351+P338, and P337+P317

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