3-iodoprop-2-yn-1-yl N-(2H9)butylcarbamate

• ChemBase ID: 171694
• Molecular Formular: C8H12INO2
• Molecular Mass: 281.09085
• Monoisotopic Mass: 280.99127663
• SMILES: C(CCNC(=O)OCC#CI)C
• Canonical SMILES: CCCCNC(=O)OCC#CI
• InChI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
• InChIKey: WYVVKGNFXHOCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoprop-2-yn-1-yl N-(^2H₉)butylcarbamate
• IUPAC Traditional name: 3-iodoprop-2-yn-1-yl N-(^2H₉)butylcarbamate
• Synonyms: N-(Butylcarbamic Acid-d9) 3-Iodo-2-propyn-1-yl Ester; 3-Iodopropargyl n-(Butylcarbamate-d9); Acticide IPW 50-d9; Biodocarb-d9; Coatcide 123-d9; Dekaben LMB-d9; Ecobois-d9; 3-Iodo-2-propynyl N-Butylcarbamate-d9

Database IDs

• PubChem SID: 164227604
• PubChem CID: 71749516

CALCULATED PROPERTIES

• Acid pKa: 13.995671
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5439
• LogD (pH = 7.4): 2.5439
• Log P: 2.5439
• Molar Refractivity: 54.8032 cm^3
• Polarizability: 21.513823 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I718952

A labelled antibacterial agent.

REFERENCES

• Piipari, R., et al.: Clin. Exp. Allergy, 28, 358 (1998)
• Kanerva, L., et al.: Contact Dermatitis, 44, 193 (1998)
• Frauen, M., et al.: J. Pharm. Biomed. Anal., 25, 965 (1998)