CAS RN: 42522-59-8
METHYL-D3-MALONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260522 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS42522-59-8
- Purity/Analytical Methods: >99.0%
42522-59-8 / 2-(trideuteriomethyl)propanedioic acid
Basic Information
CAS
42522-59-8
Multi CAS
Yes
Molecular Formula
C4H6O4
Molecular Weight
121.110000
Exact Mass
121.045439
InChI
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1D3
InChIKey
ZIYVHBGGAOATLY-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
24.44
TPSA
74.6
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
0.1
Consensus LogP
-0.1
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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