tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate

• ChemBase ID: 89564
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: n1cc(ccc1CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cn1)O
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-8-4-5-9(14)7-12-8/h4-5,7,14H,6H2,1-3H3,(H,13,15)
• InChIKey: RZEQMSGEJUDANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl [(5-hydroxypyridin-2-yl)methyl]carbamate; 2-{[(tert-Butoxycarbonyl)amino]methyl}-5-hydroxypyridine; 2-(Aminomethyl)-5-hydroxypyridine, 2-BOC protected

Database IDs

• PubChem SID: 162104699
• PubChem CID: 71300057

CALCULATED PROPERTIES

• Polarizability: 23.012972 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.6325445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1270788
• LogD (pH = 7.4): 1.1267706
• Log P: 1.1513457
• Molar Refractivity: 58.7062 cm^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon