tert-butyl N-(6-methylpyridin-3-yl)carbamate

• ChemBase ID: 796143
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: N(C(=O)OC(C)(C)C)c1cnc(cc1)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-5-6-9(7-12-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,13,14)
• InChIKey: GLNZGGFNQUSLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-methylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-methylpyridin-3-yl)carbamate
• Synonyms: tert-Butyl (6-Methylpyridin-3-yl)carbaMate

Database IDs

• CAS Number: 323578-37-6

CALCULATED PROPERTIES

• Acid pKa: 12.507612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.703511
• LogD (pH = 7.4): 1.7965643
• Log P: 1.7979047
• Molar Refractivity: 58.7848 cm^3
• Polarizability: 22.295296 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%