1-[(2,6-dimethylphenyl)carbamoyl]-N,N-bis(2H5)ethylmethanamine oxide

• ChemBase ID: 172301
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1ccc(c(c1C)NC(=O)C[N+](CC)(CC)[O-])C
• Canonical SMILES: CC[N+](CC(=O)Nc1c(C)cccc1C)(CC)[O-]
• InChI: InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
• InChIKey: YDVXPJXUHRROBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethylphenyl)carbamoyl]-N,N-bis(^2H₅)ethylmethanamine oxide
• IUPAC Traditional name: 1-[(2,6-dimethylphenyl)carbamoyl]-N,N-bis(^2H₅)ethylmethanamine oxide
• Synonyms: 2-[Di(ethyl-d5)oxidoamino]-N-(2,6-dimethylphenyl)acetamide; 2-[Di(ethyl-d5)amino]-2',6'-acetoxylidide N-Oxide; 2-[Di(ethyl-d5)amino]-N-(2,6-dimethylphenyl)acetamide N2-Oxide; Lidocaine-d10 N-Oxide

Database IDs

• CAS Number: 851528-10-4
• PubChem SID: 164228211
• PubChem CID: 11288439

CALCULATED PROPERTIES

• Acid pKa: 13.4697075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7185372
• LogD (pH = 7.4): 1.7185378
• Log P: 1.7185382
• Molar Refractivity: 75.9745 cm^3
• Polarizability: 27.759937 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 125-128°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L397817

A novel labelled metabolite of Lidocaine (L397800).

REFERENCES

• Kupfer, A., et al.: Drug Metab. Dispos., 8, 1 ( 1980), Patterson, L., et al.: J. Pharm. Pharmacol., 38, 326 (1986)
• Gerding, T., et al.: Xenobiotica, 20, 525 (1986)