tert-butyl N-[2-(pyridin-2-yl)ethyl]carbamate

• ChemBase ID: 812710
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1c(cccc1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-9-7-10-6-4-5-8-13-10/h4-6,8H,7,9H2,1-3H3,(H,14,15)
• InChIKey: FRZBAKFWDAGSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(pyridin-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(pyridin-2-yl)ethyl]carbamate
• Synonyms: 2-(2-N-BOC-AMINOETHYL) PYRIDINE

Database IDs

• CAS Number: 143185-43-7

CALCULATED PROPERTIES

• Acid pKa: 15.19879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6479301
• LogD (pH = 7.4): 1.6913391
• Log P: 1.6919239
• Molar Refractivity: 61.4247 cm^3
• Polarizability: 24.220762 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%