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CAS 215533-00-9 MAGNESIUM ASPARTATE DIHYDRATE molecular structure lightbox
CAS RN: 215533-00-9

MAGNESIUM ASPARTATE DIHYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260621 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS215533-00-9
  • Purity/Analytical Methods: >99.0%
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215533-00-9 / magnesium;bis((2S)-2-aminobutanedioate);hydron;dihydrate

Standard CAS: 215533-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215533-00-9
Multi CAS
No
Molecular Formula
C8H16MgN2O10
Molecular Weight
324.530000
Exact Mass
324.065536
SMILES
[H+].[H+].C([C@@H](C(=O)[O-])N)C(=O)[O-].C([C@@H](C(=O)[O-])N)C(=O)[O-].O.O.[Mg+2]
InChI
InChI=1S/2C4H7NO4.Mg.2H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/q;;+2;;/p-2/t2*2-;;;/m00.../s1
InChIKey
WLAXHZXYTCHQPJ-PXYKVGKMSA-L

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
2
Molar refractivity
60.42
TPSA
275.56

LogP / Solubility

WLOGP
-9.4
MLOGP
-8.26
XLogP3
-9.4
Consensus LogP
-9.02
Log S (ESOL)
4.46
Class (ESOL)
Highly soluble
Log S (Ali)
4.56
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.31
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)
-11.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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