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CAS 1103-38-4 Pigment Red 49:1 molecular structure lightbox
CAS RN: 1103-38-4

Pigment Red 49:1

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  • Product code: starshine_CAS1103-38-4
  • Purity/Analytical Methods: >99.0%
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1103-38-4 / barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)

BARIUM LITHOL RED | Barium lithol | Poster Red

Standard CAS: 1103-38-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1103-38-4
Multi CAS
Yes
Molecular Formula
C40H26BaN4O8S2
Molecular Weight
892.100000
Exact Mass
892.024453
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ba+2]
InChI
InChI=1S/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2
InChIKey
LFZDEAVRTJKYAF-UHFFFAOYSA-L
Synonyms
BARIUM LITHOL RED Barium lithol Poster Red Calcotone Red B red 12

Physical Properties

Physical Description
Water or Solvent Wet Solid; Dry Powder Solid; [IUCLID] Red solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
40
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
209.15
TPSA
204.3

LogP / Solubility

WLOGP
9.66
MLOGP
8.58
XLogP3
9.66
Consensus LogP
9.3
Log S (ESOL)
-11.6
Class (ESOL)
Insoluble
Log S (Ali)
-13.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31

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
6.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 269 of 270 companies (only 0.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
DOT ID (UN/NA Number)
1564

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