CAS RN: 21514-87-4
ETHYL EOSIN
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250413 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21514-87-4
- Purity/Analytical Methods: >99.0%
21514-87-4 / sodium 2,4,5,7-tetrabromo-9-(2-ethoxycarbonylphenyl)-6-oxoxanthen-3-olate
Basic Information
CAS
21514-87-4
Multi CAS
No
Molecular Formula
C22H11Br4NaO5
Molecular Weight
697.900000
Exact Mass
697.719670
SMILES
CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br.[Na+]
InChI
InChI=1S/C22H12Br4O5.Na/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1
InChIKey
HYPSDNMOKVQICX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
130.74
TPSA
79.57
LogP / Solubility
WLOGP
3.87
MLOGP
3.46
XLogP3
3.87
Consensus LogP
3.73
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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