CAS RN: 53092-85-6
AZURE II EOSINATE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS53092-85-6
- Purity/Analytical Methods: >99.0%
53092-85-6 / disodium;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium;2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate;dichloride
Basic Information
CAS
53092-85-6
Multi CAS
Yes
Molecular Formula
C51H40BR4CL2N6NA2O5S2
Molecular Weight
1317.500000
Exact Mass
1315.836660
InChI
InChI=1S/C20H8Br4O5.C16H18N3S.C15H15N3S.2ClH.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;;;/h1-6,25-26H;5-10H,1-4H3;4-9H,1-3H3;2*1H;;/q;+1;;;;2*+1/p-3
InChIKey
MKNRYAWOIOXPEL-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
46
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
11
H-bond donors
1
Molar refractivity
284.98
TPSA
128.72
LogP / Solubility
WLOGP
-1.56
MLOGP
-1.24
XLogP3
-1.56
Consensus LogP
-1.45
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-11.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
Customers Also Viewed
-
-
-
-
2-Thiazolecarboxylic acid,4-(4-methylphenyl)-,ethyl ester
- CAS RN: 53101-01-2
- Product Code: starshine_CAS53101-01-2
- Purity/Analytical method: >99.0%
-
2-Thiazolecarboxylic acid,4-(4-bromophenyl)-,ethyl ester
- CAS RN: 53101-02-3
- Product Code: SSC-160311
-
ETHYL 4-(4-NITROPHENYL)-1,3-THIAZOLE-2-CARBOXYLATE
- CAS RN: 53101-04-5
- Product Code: SSC-160312
