CAS RN: 37299-86-8
Xanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, chloride, disodium salt
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251220 | 25ml / 100ml / 500ml | Confirm by inquiry | Shanghai, Shandong, Guangdong | 5-7 business days | Inquiry |
- Product code: starshine_CAS37299-86-8
- Purity/Analytical Methods: >99.0%
37299-86-8 / disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;chloride
Basic Information
CAS
37299-86-8
Multi CAS
Yes
Molecular Formula
C29H29CLN2NA2O5
Molecular Weight
567.000000
Exact Mass
566.156038
InChI
InChI=1S/C29H30N2O5.ClH.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(28(32)33)15-24(21)29(34)35;;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);1H;;/q;;2*+1/p-2
InChIKey
NRZDMKVYRRMFRR-UHFFFAOYSA-L
Physical Properties
Physical Description
DARK POWDER.
Appearance
Dark powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
20
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
136.84
TPSA
99.65
LogP / Solubility
WLOGP
-6.4
MLOGP
-5.59
XLogP3
-6.4
Consensus LogP
-6.13
Log S (ESOL)
0.82
Class (ESOL)
Highly soluble
Log S (Ali)
0.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.01
Class (SILICOS-IT)
Highly soluble
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)
-10.72
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
4.5
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