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CAS 12269-88-4 Acid Brown 98 molecular structure lightbox
CAS RN: 12269-88-4

Acid Brown 98

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS12269-88-4
  • Purity/Analytical Methods: >99.0%
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12269-88-4 / tris(4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid);iron

Standard CAS: 12269-88-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12269-88-4
Multi CAS
No
Molecular Formula
C48H39FeN15O21S3
Molecular Weight
1314.000000
Exact Mass
1313.095642
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.[Fe]
InChI
InChI=1S/3C16H13N5O7S.Fe/c3*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h3*2-8,15,22H,1H3,(H,26,27,28);
InChIKey
TUZLXNUBZFOJJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
15
H-bond acceptors
27
H-bond donors
6
Molar refractivity
299.75
TPSA
525.39

LogP / Solubility

WLOGP
7.26
MLOGP
6.53
XLogP3
7.26
Consensus LogP
7.02
Log S (ESOL)
-11.88
Class (ESOL)
Insoluble
Log S (Ali)
-15.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.58

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
8.5

Safety & Transport

GHS Hazard Statements
Not Classified 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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