2-[(2H3)methyl(nitroso)amino]acetic acid

• ChemBase ID: 175515
• Molecular Formular: C3H6N2O3
• Molecular Mass: 118.09134
• Monoisotopic Mass: 118.03784206
• SMILES: N(CC(=O)O)(C)N=O
• Canonical SMILES: O=NN(CC(=O)O)C
• InChI: InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)
• InChIKey: HJMPSKKJHVWPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methyl(nitroso)amino]acetic acid
• IUPAC Traditional name: [(^2H₃)methyl(nitroso)amino]acetic acid
• Synonyms: 2-[(Methyl-d3)nitrosoamino]acetic Acid; N-(Methyl-d3)-N-nitrosoglycine; NSAR-d3; N-(Methyl-d3)-N-(carboxymethyl)nitrosamine; N-Nitrososarcosine-d3

Database IDs

• CAS Number: 1189871-94-0
• PubChem SID: 164231425
• PubChem CID: 45040118

CALCULATED PROPERTIES

• Acid pKa: 3.7071903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3829856
• LogD (pH = 7.4): -3.8278742
• Log P: -0.6246161
• Molar Refractivity: 26.1351 cm^3
• Polarizability: 9.4833145 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N546652

A labelled carcinogen compound.

REFERENCES

• Lu, S., et al.: Cancer Res., 46, 1485 (1986)
• Tricker, A., et al.: Eur. J. Cancer Prev., 6, 226 (1986)