2-(2H3)methylpropanedioic acid

• ChemBase ID: 150142
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: CC(C(=O)O)C(=O)O
• Canonical SMILES: CC(C(=O)O)C(=O)O
• InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
• InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methylpropanedioic acid
• IUPAC Traditional name: 2-(^2H₃)methylpropanedioic acid
• Synonyms: Methyl-d3-propanedioic Acid; 2-Methyl-d3-propanedioic Acid; 1,1-Ethanedicarboxylic Acid-d3; Isosuccinic Acid-d3; NSC 2520-d3; Methylmalonic Acid-d3; Methyl-d3-malonic acid; 2-Methyl-d3-propanedioic acid solution; Methyl-d3-malonic acid solution; 甲基-d3-丙二酸; 2-甲基-d3-缩苹果酸 溶液; 甲基-d3-丙二酸 溶液

Database IDs

• CAS Number: 42522-59-8
• EC Number: 200-835-2
• MDL Number: MFCD00144783
• PubChem SID: 24882052; 24872550; 162244304
• PubChem CID: 10820511

CALCULATED PROPERTIES

• Acid pKa: 2.4752705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7650728
• LogD (pH = 7.4): -4.472135
• Log P: 0.21186902
• Molar Refractivity: 23.5623 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 133-135°C; 134-136 °C(lit.)
• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 20/22-36/37/38
• Safety Statements: 16-36/37; 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302 + H332-H319; H302-H315-H319-H332-H335
• GHS Precautionary statements: P210-P305 + P351 + P338; P261-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2

Product Information

• Concentration: 1 mg/mL in acetonitrile
• Grade: drug standard
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 121.05 by atom % calculation
• Linear Formula: CD3CH(CO2)2 / H2O; CD3CH(CO2H)2

DETAILS

Sigma Aldrich - 490318

Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M318862

An isotope labelled derivative of Methylmalonic Acid (M318860), binds with coenzyme A to form methylmalonyl-CoA, also a metabolic intermediate transformed to succinic acid (SA) by a vitamin B12-dependent catalytic step, and is broadly used as a clinical b

REFERENCES

• Pedersen, T., et al.: J. Chromatogr., B: Anal. Technol. Biomed. Life Sci., 879, 1502 (2011)