tert-butyl N-(4-ethynylpyridin-3-yl)carbamate

• ChemBase ID: 813967
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N(C(=O)OC(C)(C)C)c1cnccc1C#C
• Canonical SMILES: C#Cc1ccncc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-5-9-6-7-13-8-10(9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
• InChIKey: USDSXQHLSQTXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-ethynylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-ethynylpyridin-3-yl)carbamate
• Synonyms: tert-butyl 4-ethynylpyridin-3-ylcarbamate

Database IDs

• CAS Number: 1038779-11-1

CALCULATED PROPERTIES

• Acid pKa: 11.992542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8011115
• LogD (pH = 7.4): 1.8171499
• Log P: 1.8173698
• Molar Refractivity: 59.3656 cm^3
• Polarizability: 23.106627 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%