2-[(2H3)methyldimethylazaniumyl]acetate hydrochloride

• ChemBase ID: 161996
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: [O-]C(=O)C[N+](C)(C)C.Cl
• Canonical SMILES: [O-]C(=O)C[N+](C)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• InChIKey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methyldimethylazaniumyl]acetate hydrochloride
• IUPAC Traditional name: 2-[(^2H₃)methyldimethylammonio]acetate hydrochloride
• Synonyms: N-(Carboxymethyl)-N,N,N-trimethyl-d3-ammonium Chloride; Pluchine-d3; Acidol-d3; Betaine-d3 Hydrochloride

Database IDs

• CAS Number: 1219349-47-9
• PubChem SID: 162256131
• PubChem CID: 71313947

CALCULATED PROPERTIES

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 52.8234 cm^3
• Polarizability: 11.840481 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 227-228°C (dec)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B325152

Has been used as gastric acidifier.

REFERENCES

• Wilcken, D.E., et al.: N. Engl. J. Med., 309, 448 (1983)