tert-butyl N-[(4-aminopyridin-3-yl)methyl]carbamate

• ChemBase ID: 813662
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)Cc1cnccc1N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cnccc1N
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-7-8-6-13-5-4-9(8)12/h4-6H,7H2,1-3H3,(H2,12,13)(H,14,15)
• InChIKey: CAGKXEPSMQJLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-aminopyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-aminopyridin-3-yl)methyl]carbamate
• Synonyms: tert-butyl (4-aminopyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1060809-61-1

CALCULATED PROPERTIES

• Acid pKa: 14.24421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43831593
• LogD (pH = 7.4): -0.284946
• Log P: 0.5445133
• Molar Refractivity: 61.9479 cm^3
• Polarizability: 23.526543 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%