CAS RN: 55514-11-9
MALONIC ACID-2-13C
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.20250102 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS55514-11-9
- Purity/Analytical Methods: >99.0%
55514-11-9 / propanedioic acid
Basic Information
CAS
55514-11-9
Multi CAS
Yes
Molecular Formula
C3H4O4
Molecular Weight
104.060000
Exact Mass
104.010959
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
InChIKey
OFOBLEOULBTSOW-OUBTZVSYSA-N
Physical Properties
Melting Point
276.1 °F (NTP, 1992)
135-137 °C
135 °C
Boiling Point
284 °F at 760 mmHg (decomposes) (NTP, 1992)
Decomposes above 140 °C
Density
1.63 (NTP, 1992) - Denser than water; will sink
Density: 1.619 g/cu cm at 10 °C
1.6 g/cm³
Physical Description
Malonic acid appears as white crystals or crystalline powder. Sublimes in vacuum. (NTP, 1992)
Liquid
White solid; [ICSC] White crystals;
Solid
WHITE CRYSTALS.
Appearance
White crystals
Crystalline powder
Colorless hygroscopic solid which sublimes in vacuum
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
19.89
TPSA
74.6
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.41
XLogP3
-0.8
Consensus LogP
-0.55
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.68
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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