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CAS 85138-49-4 2`,7`-Bis(2-carboxyethyl)-5(6)-carboxyfluorescein molecular structure lightbox
CAS RN: 85138-49-4

2`,7`-Bis(2-carboxyethyl)-5(6)-carboxyfluorescein

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8 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251212 100mg In stock Inquiry
Batchno.20260103 1mg In stock Inquiry
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Batchno.20260213 1mg In stock Shanghai, Shandong Inquiry
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  • Product code: starshine_CAS85138-49-4
  • Purity/Analytical Methods: >99.0%
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85138-49-4 / 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxoxanthen-9-yl]terephthalic acid

Standard CAS: 85138-49-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85138-49-4
Multi CAS
Yes
Molecular Formula
C27H20O11
Molecular Weight
520.400000
Exact Mass
520.100561
InChI
InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKey
DKROGDOAOXDINY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
20
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
5
Molar refractivity
132.04
TPSA
199.64

LogP / Solubility

WLOGP
3.7
MLOGP
3.3
XLogP3
1.5
Consensus LogP
2.83
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27

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
4.5

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