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CAS 98181-63-6 5(6)-Carboxytetramethylrhodamine molecular structure lightbox
CAS RN: 98181-63-6

5(6)-Carboxytetramethylrhodamine

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 100mg In stock Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260615 100mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250406 1g In stock Shanghai Inquiry
Batchno.20260521 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS98181-63-6
  • Purity/Analytical Methods: >99.0%
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98181-63-6 / [9-(2,5-dicarboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[9-(2,6-dicarboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;dichloride

Standard CAS: 98181-63-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98181-63-6
Multi CAS
Yes
Molecular Formula
C50H46CL2N4O10
Molecular Weight
933.800000
Exact Mass
932.259099
InChI
InChI=1S/2C25H22N2O5.2ClH/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31;1-26(2)14-8-10-16-20(12-14)32-21-13-15(27(3)4)9-11-17(21)22(16)23-18(24(28)29)6-5-7-19(23)25(30)31;;/h2*5-13H,1-4H3,(H-,28,29,30,31);2*1H
InChIKey
HMIPWWWHTRTUAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
40
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
247.27
TPSA
187.98

LogP / Solubility

WLOGP
1.41
MLOGP
1.32
XLogP3
1.41
Consensus LogP
1.38
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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