benzyl N-(but-3-yn-1-yl)carbamate

• ChemBase ID: 802535
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N(C(=O)OCc1ccccc1)CCC#C
• Canonical SMILES: C#CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2,(H,13,14)
• InChIKey: ZNOHXIQXZHWLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(but-3-yn-1-yl)carbamate
• IUPAC Traditional name: benzyl N-(but-3-yn-1-yl)carbamate
• Synonyms: BENZYL BUT-3-YNYLCARBAMATE

Database IDs

• CAS Number: 149965-78-6

CALCULATED PROPERTIES

• Acid pKa: 15.080165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0538962
• LogD (pH = 7.4): 2.0538962
• Log P: 2.0538962
• Molar Refractivity: 57.934 cm^3
• Polarizability: 22.173922 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%