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CAS 1324-21-6 Mordant Black 13 molecular structure lightbox
CAS RN: 1324-21-6

Mordant Black 13

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3 package records2 with current stock2 grade groups
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Batchno.20251009 1g In stock Inquiry
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Batchno.20251101 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1324-21-6
  • Purity/Analytical Methods: >99.0%
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1324-21-6 / disodium;4-[[4-hydroxy-9,10-dioxo-3-(4-sulfonatoanilino)anthracen-1-yl]amino]benzenesulfonate

Standard CAS: 1324-21-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1324-21-6
Multi CAS
No
Molecular Formula
C26H16N2Na2O9S2
Molecular Weight
610.500000
Exact Mass
610.009261
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)S(=O)(=O)[O-])NC5=CC=C(C=C5)S(=O)(=O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C26H18N2O9S2.2Na/c29-24-18-3-1-2-4-19(18)25(30)23-22(24)20(27-14-5-9-16(10-6-14)38(32,33)34)13-21(26(23)31)28-15-7-11-17(12-8-15)39(35,36)37;;/h1-13,27-28,31H,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKey
VBUCPERXCODTAQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
3
Molar refractivity
136.79
TPSA
192.83

LogP / Solubility

WLOGP
-2.53
MLOGP
-2.18
XLogP3
-2.53
Consensus LogP
-2.41
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-8.24

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
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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