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CAS 1052089-16-3 1-Amino-4-(1-naphthyl)aminoanthraquinone-2-sulfonicacidsodiumsalt molecular structure lightbox
CAS RN: 1052089-16-3

1-Amino-4-(1-naphthyl)aminoanthraquinone-2-sulfonicacidsodiumsalt

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3 package records0 with current stock2 grade groups
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Batchno.20260216 10mg / 25mg / 50mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1052089-16-3
  • Purity/Analytical Methods: >99.0%
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1052089-16-3 / sodium 1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonate

PSB 06126 | 1-Amino-4-(1-naphthyl)aminoanthraquinone-2-sulfonicacidsodiumsalt | PSB-06126

Standard CAS: 1052089-16-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052089-16-3
Multi CAS
Yes
Molecular Formula
C24H15N2NaO5S
Molecular Weight
466.400000
Exact Mass
466.059937
SMILES
C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C24H16N2O5S.Na/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27;/h1-12,26H,25H2,(H,29,30,31);/q;+1/p-1
InChIKey
BLOBABILSRPNHR-UHFFFAOYSA-M
Synonyms
PSB 06126 1-Amino-4-(1-naphthyl)aminoanthraquinone-2-sulfonicacidsodiumsalt PSB-06126 1-AMINO-4-(1-NAPHTHYL)AMINOANTHRAQUINONE-2-SULFONIC ACID SODIUM SALT sodium;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonate

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
119.36
TPSA
129.39

LogP / Solubility

WLOGP
0.85
MLOGP
0.78
XLogP3
0.85
Consensus LogP
0.83
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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