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CAS 853400-67-6 Fluo-3 (potassium salt) molecular structure lightbox
CAS RN: 853400-67-6

Fluo-3 (potassium salt)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS853400-67-6
  • Purity/Analytical Methods: >99.0%
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853400-67-6 / pentapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

Standard CAS: 853400-67-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
853400-67-6
Multi CAS
Yes
Molecular Formula
C36H25CL2K5N2O13
Molecular Weight
960.000000
Exact Mass
957.891902
InChI
InChI=1S/C36H30Cl2N2O13.5K/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36;;;;;/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50);;;;;/q;5*+1/p-5
InChIKey
HESJPJDGZLKNAU-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
16
H-bond acceptors
15
Molar refractivity
180.63
TPSA
238.73

LogP / Solubility

WLOGP
-15.66
MLOGP
-13.69
XLogP3
-15.66
Consensus LogP
-15
Log S (ESOL)
4.8
Class (ESOL)
Highly soluble
Log S (Ali)
3.87
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.17
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)
-19.69

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
5

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