tert-butyl N-(2,5,6-trimethoxypyridin-3-yl)carbamate

• ChemBase ID: 102025
• Molecular Formular: C13H20N2O5
• Molecular Mass: 284.3083
• Monoisotopic Mass: 284.13722175
• SMILES: c1(c(nc(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1nc(OC)c(cc1NC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C13H20N2O5/c1-13(2,3)20-12(16)14-8-7-9(17-4)11(19-6)15-10(8)18-5/h7H,1-6H3,(H,14,16)
• InChIKey: NIJHGYFWPDATLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,5,6-trimethoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,5,6-trimethoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl (2,5,6-trimethoxypyridin-3-yl)carbamate

Database IDs

• PubChem SID: 162105652
• PubChem CID: 71300146

CALCULATED PROPERTIES

• Acid pKa: 11.810458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.382432
• LogD (pH = 7.4): 2.3824198
• Log P: 2.3824358
• Molar Refractivity: 74.2099 cm^3
• Polarizability: 28.176748 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%