CAS RN: 83972-01-4
Magnesium 4-Nitrobenzyl Malonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260415 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTM0938
83972-01-4 / magnesium bis(3-[(4-nitrophenyl)methoxy]-3-oxopropanoate)
Basic Information
CAS
83972-01-4
Multi CAS
Yes
Molecular Formula
C20H16MgN2O12
Molecular Weight
500.700000
Exact Mass
500.055366
InChI
InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2
InChIKey
WAFDWKYNSTVECG-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
10
H-bond acceptors
12
Molar refractivity
110.79
TPSA
219.14
LogP / Solubility
WLOGP
-0.82
MLOGP
-0.69
XLogP3
-0.82
Consensus LogP
-0.78
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-6.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
