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CAS 23606-16-8 Tris(8-hydroxyquinolinato)erbium molecular structure lightbox
CAS RN: 23606-16-8

Tris(8-hydroxyquinolinato)erbium

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Batchno.20250317 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23606-16-8
  • Purity/Analytical Methods: >99.0%
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23606-16-8 / erbium(3+);tris(quinolin-8-olate)

Standard CAS: 23606-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23606-16-8
Multi CAS
No
Molecular Formula
C27H18ErN3O3
Molecular Weight
599.700000
Exact Mass
598.065118
SMILES
C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Er+3]
InChI
InChI=1S/3C9H7NO.Er/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
InChIKey
DMZSOZOPQZEKNW-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
30
H-bond acceptors
6
Molar refractivity
123.57
TPSA
107.85

LogP / Solubility

WLOGP
3.93
MLOGP
3.5
XLogP3
3.93
Consensus LogP
3.79
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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