3-iodoprop-2-yn-1-yl N-butylcarbamate

• ChemBase ID: 127838
• Molecular Formular: C8H12INO2
• Molecular Mass: 281.09085
• Monoisotopic Mass: 280.99127663
• SMILES: IC#CCOC(=O)NCCCC
• 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-butylcarbamate
• IUPAC Traditional name: iodopropynyl butylcarbamate
• Synonyms: 3-Iodo-2-propynyl N-butylcarbamate; 3-Iodoprop-2-yn-1-yl butylcarbamate; 3-Iodo-2-propynyl N-butylcarbamate; 3-Iodo-2-propynyl butylcarbamate; Iodocarb; Iodopropynyl butylcarbamate; Biodocarb; Coatcide 123; Dekaben LMB; Ecobois; 3-Iodo-2-propynyl N-Butylcarbamate; N-Butylcarbamic Acid 3-Iodo-2-propyn-1-yl Ester; 3-Iodopropargyl n-Butylcarbamate; Acticide IPW 50; 3-碘-2-丙炔基-N-丁基氨基甲酸酯

Database IDs

• CAS Number: 55406-53-6
• EC Number: 259-627-5
• MDL Number: MFCD00072438
• PubChem SID: 162222156; 24874236
• PubChem CID: 62097
• Chemspider ID: 55933
• Wikipedia Title: Iodopropynyl_butylcarbamate

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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 62-64°C; 64-68 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: EZ0950000
• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3(CH2)3NHCO2CH2C≡Cl

DETAILS

Sigma Aldrich - 521949

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - I718950

An 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)