CAS RN: 14531-56-7
ETHYLENEDIAMINETETRAACETIC ACID DILITHIUM SALT
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS14531-56-7
- Purity/Analytical Methods: >99.0%
14531-56-7 / dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
Basic Information
CAS
14531-56-7
Multi CAS
No
Molecular Formula
C10H14Li2N2O8
Molecular Weight
304.200000
Exact Mass
304.107022
SMILES
[Li+].[Li+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H16N2O8.2Li/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);;/q;2*+1/p-2
InChIKey
RDSDRBIJHLVNSE-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
2
Molar refractivity
58.17
TPSA
161.34
LogP / Solubility
WLOGP
-10.73
MLOGP
-9.43
XLogP3
-10.73
Consensus LogP
-10.3
Log S (ESOL)
5.76
Class (ESOL)
Highly soluble
Log S (Ali)
5.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.95
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)
-12.2
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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