CAS RN: 304675-80-7
Diammonium Ethylenediaminetetraacetate Monohydrate
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: ICTD3195
- Purity/Analytical Methods: >98.0%(T)(N)
304675-80-7 / diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
Basic Information
CAS
304675-80-7
Multi CAS
Yes
Molecular Formula
C10H24N4O9
Molecular Weight
344.320000
Exact Mass
344.154328
InChI
InChI=1S/C10H16N2O8.2H3N.H2O/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*1H3;1H2
InChIKey
WRSUMHYBOYWMTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
4
Molar refractivity
73.75
TPSA
265.84
LogP / Solubility
WLOGP
-4.81
MLOGP
-4.22
XLogP3
-4.81
Consensus LogP
-4.61
Log S (ESOL)
1.78
Class (ESOL)
Highly soluble
Log S (Ali)
1.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.78
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)
-8.24
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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