2-[(2H3)methylamino]acetic acid

• ChemBase ID: 146833
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: CNCC(=O)O
• Canonical SMILES: CNCC(=O)O
• InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
• InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methylamino]acetic acid
• IUPAC Traditional name: [(^2H₃)methylamino]acetic acid
• Synonyms: N-Methyl-d3-glycine; Sarcosine-d3 (methyl-d3); N-(Methyl-d3)glycine Hydrochloride; (Methyl-d3-amino)acetic Acid Hydrochloride; (Methyl-d3-amino)ethanoic Acid Hydrochloride; N-(Methyl-d3)glycocoll Hydrochloride; (Methyl-d3)glycine Hydrochloride; Sarcosin-d3; Sarcosinic-d3 Acid; Sar-d3; Sarcosine-d3 Hydrochloride; N-甲基-d3-甘氨酸; 肌氨酸-d3（甲基-d3）

Database IDs

• CAS Number: 118685-91-9; 347840-04-4
• MDL Number: MFCD01075434
• PubChem SID: 162241025; 24872803
• PubChem CID: 16213596

CALCULATED PROPERTIES

• Acid pKa: 2.0566752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1863375
• LogD (pH = 7.4): -3.1866522
• Log P: -3.186261
• Molar Refractivity: 20.778 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 159-161°C; 208-212 °C
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 92.09 by atom % calculation
• Linear Formula: CD3NHCH2CO2H

DETAILS

Sigma Aldrich - 493120

Packaging
1 g 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 - S140502

Labelled Sarcosine. Has been found in starfish and sea urchins. It is used as intermediate in the synthesis of antienzyme agents for toothpaste. Found to be a marker for prostate cancer bioagression.

REFERENCES

• Baumann, et al.: J. Biol. Chem., 21, 563 (1915)
• Novellie, L., et al.: Nature, 173, 450 (1915)
• Arun, S., et al.: Nature, 457, 910 (1915)