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CAS 518-51-4 Phenolphthalein Disodium Salt (Water soluble) molecular structure lightbox
CAS RN: 518-51-4

Phenolphthalein Disodium Salt (Water soluble)

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260402 1g In stock Shandong Inquiry
Batchno.20250625 5g In stock Shanghai Inquiry
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  • Product code: ICTP0099
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518-51-4 / disodium;4-[1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate

Standard CAS: 518-51-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
518-51-4
Multi CAS
Yes
Molecular Formula
C20H12NA2O4
Molecular Weight
362.300000
Exact Mass
362.053097
InChI
InChI=1S/C20H14O4.2Na/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;;/h1-12,21-22H;;/q;2*+1/p-2
InChIKey
GCZXTTJWUAJLNQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
83.52
TPSA
72.42

LogP / Solubility

WLOGP
-3.7
MLOGP
-3.23
XLogP3
-3.7
Consensus LogP
-3.54
Log S (ESOL)
-0.14
Class (ESOL)
Very soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.81
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)
-7.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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