CAS RN: 944130-99-8
Rhodamine B isothiocyanate (mixed isomers)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260405 | 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS944130-99-8
- Purity/Analytical Methods: >99.0%
944130-99-8 / [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;dichloride
Basic Information
CAS
944130-99-8
Multi CAS
Yes
Molecular Formula
C58H60CL2N6O6S2
Molecular Weight
1072.200000
Exact Mass
1070.339281
InChI
InChI=1S/2C29H29N3O3S.2ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34;1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;;/h2*9-17H,5-8H2,1-4H3;2*1H
InChIKey
ZCHFWDRVFPQJSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
40
Fraction Csp3
0.28
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
2
Molar refractivity
299.66
TPSA
138.1
LogP / Solubility
WLOGP
6.6
MLOGP
5.91
XLogP3
6.6
Consensus LogP
6.37
Log S (ESOL)
-9.99
Class (ESOL)
Insoluble
Log S (Ali)
-13.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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