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CAS 116-75-6 Solvent Blue 104 molecular structure lightbox
CAS RN: 116-75-6

Solvent Blue 104

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4 package records4 with current stock1 grade group
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  • Product code: starshine_CAS116-75-6
  • Purity/Analytical Methods: >99.0%
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116-75-6 / 1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione

Solvent Blue 104 | 1,4-Bis(mesitylamino)anthraquinone | C.I. Solvent Blue 104

Standard CAS: 116-75-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
116-75-6
Multi CAS
No
Molecular Formula
C32H30N2O2
Molecular Weight
474.600000
Exact Mass
474.230728
SMILES
CC1=CC(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4C)C)C)C(=O)C5=CC=CC=C5C3=O)C
InChI
InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3
InChIKey
DMDRBXCDTZRMHZ-UHFFFAOYSA-N
Synonyms
Solvent Blue 104 1,4-Bis(mesitylamino)anthraquinone C.I. Solvent Blue 104 Solvaperm Blue 2B Sandoplast Blue 2B

Physical Properties

Physical Description
Dry Powder, Liquid; Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
147.62
TPSA
58.2

LogP / Solubility

WLOGP
7.8
MLOGP
6.9
XLogP3
9.2
Consensus LogP
7.97
Log S (ESOL)
-7.93
Class (ESOL)
Insoluble
Log S (Ali)
-9.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2417 of 2417 companies. For more detailed information, please visit ECHA C&L website.

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