tert-butyl N-(5-ethynylpyridin-3-yl)carbamate

• ChemBase ID: 813963
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N(C(=O)OC(C)(C)C)c1cncc(c1)C#C
• Canonical SMILES: C#Cc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-5-9-6-10(8-13-7-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
• InChIKey: DPNIQHZDUOWFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-ethynylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-ethynylpyridin-3-yl)carbamate
• Synonyms: tert-butyl 5-ethynylpyridin-3-ylcarbamate

Database IDs

• CAS Number: 1192472-59-5

CALCULATED PROPERTIES

• Acid pKa: 12.25131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8146827
• LogD (pH = 7.4): 1.8173301
• Log P: 1.8173698
• Molar Refractivity: 59.3656 cm^3
• Polarizability: 23.10788 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%