3-[(2H3)methyl(nitroso)amino]propanoic acid

• ChemBase ID: 175479
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(CC(=O)O)N(C)N=O
• Canonical SMILES: O=NN(CCC(=O)O)C
• InChI: InChI=1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: JZVIGHIXBBLOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methyl(nitroso)amino]propanoic acid
• IUPAC Traditional name: 3-[(^2H₃)methyl(nitroso)amino]propanoic acid
• Synonyms: N-(Methyl-d3)-N-nitroso-β-alanine; 3-[(Methyl-d3)nitrosoamino)propanoic Acid; 3-(N-Nitroso-N-(methyl-d3)amino)propionic Acid; NMPA-d3; N-Nitroso-N-methyl-3-aminopropionic Acid-d3

Database IDs

• CAS Number: 1215691-18-1
• PubChem SID: 164231389
• PubChem CID: 45040115

CALCULATED PROPERTIES

• Acid pKa: 4.093186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7276748
• LogD (pH = 7.4): -3.3886092
• Log P: -0.5355318
• Molar Refractivity: 30.8345 cm^3
• Polarizability: 11.273721 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol; Water,Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - N529202

Tobacco products have been reported to contain various N-nitroso compounds, including several volatile N-nitrosamines. Nitrosamines are known carcinogens in a wide range of animal species. The occurence of N-nitrosamino acids such as N-nitroso-N-methylam

REFERENCES

• Ohshima, H., et al.: Cancer Lett., 26, 153, (1985)