tert-butyl N-ethynylcarbamate

• ChemBase ID: 797918
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N(C(=O)OC(C)(C)C)C#C
• Canonical SMILES: C#CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H11NO2/c1-5-8-6(9)10-7(2,3)4/h1H,2-4H3,(H,8,9)
• InChIKey: GUYPPHBMERDPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-ethynylcarbamate
• IUPAC Traditional name: tert-butyl N-ethynylcarbamate
• Synonyms: tert-butyl ethynylcarbamate

Database IDs

• CAS Number: 121010-86-4

CALCULATED PROPERTIES

• Acid pKa: 9.248073
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.963728
• LogD (pH = 7.4): 0.95812535
• Log P: 0.9638
• Molar Refractivity: 36.0781 cm^3
• Polarizability: 14.450785 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%