benzyl N-(prop-2-yn-1-yl)carbamate

• ChemBase ID: 802536
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N(C(=O)OCc1ccccc1)CC#C
• Canonical SMILES: C#CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,12,13)
• InChIKey: SVBHWCDDVMKYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(prop-2-yn-1-yl)carbamate
• IUPAC Traditional name: benzyl N-(prop-2-yn-1-yl)carbamate
• Synonyms: BENZYL PROP-2-YNYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.691699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7652351
• LogD (pH = 7.4): 1.7652348
• Log P: 1.7652351
• Molar Refractivity: 53.179 cm^3
• Polarizability: 20.333359 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%