CAS RN: 6381-92-6

Disodium Dihydrogen Ethylenediaminetetraacetate Dihydrate

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  • Product code: ICTE0091
  • Purity/Analytical Methods: >99.5%(T)
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6381-92-6 / disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;dihydrate

Standard CAS: 6381-92-6 Multi CAS: Yes

Basic Information

CAS
6381-92-6
Multi CAS
Yes
Molecular Formula
C10H18N2NA2O10
Molecular Weight
372.240000
Exact Mass
372.075683
InChI
InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2
InChIKey
OVBJJZOQPCKUOR-UHFFFAOYSA-L

Physical Properties

Melting Point
MP: 242 °C /EDTA disodium dihydrate/
Physical Description
Liquid; Dry Powder; Other Solid White solid; [Merck Index] Colorless odorless solid; White odorless solid; [JECFA] White odorless crystals
Appearance
White crystalline powder
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
2
Molar refractivity
65.39
TPSA
224.34

LogP / Solubility

WLOGP
-12.38
MLOGP
-10.88
XLogP3
-12.38
Consensus LogP
-11.88
Log S (ESOL)
6.38
Class (ESOL)
Highly soluble
Log S (Ali)
6.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.88
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)
-13.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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