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CAS 206658-90-4 3-AMINOPHTHALHYDRAZIDE, SODIUM SALT HYDRATE molecular structure lightbox
CAS RN: 206658-90-4

3-AMINOPHTHALHYDRAZIDE, SODIUM SALT HYDRATE

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  • Product code: starshine_CAS206658-90-4
  • Purity/Analytical Methods: >99.0%
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206658-90-4 / sodium;5-amino-2H-phthalazin-3-ide-1,4-dione;hydrate

Standard CAS: 206658-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206658-90-4
Multi CAS
No
Molecular Formula
C8H8N3NaO3
Molecular Weight
217.160000
Exact Mass
217.046335
SMILES
C1=CC2=C(C(=C1)N)C(=O)[N-]NC2=O.O.[Na+]
InChI
InChI=1S/C8H7N3O2.Na.H2O/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;;/h1-3H,(H4,9,10,11,12,13);;1H2/q;+1;/p-1
InChIKey
AKYQVJNOLOJPBX-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.18
TPSA
121.55

LogP / Solubility

WLOGP
-4.39
MLOGP
-3.86
XLogP3
-4.39
Consensus LogP
-4.21
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.57
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)
-7.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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