tert-butyl N-(2-methoxypyridin-3-yl)carbamate

• ChemBase ID: 65712
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cnc(c(c1)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-6-5-7-12-9(8)15-4/h5-7H,1-4H3,(H,13,14)
• InChIKey: SJYKVVNRRFYDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl 2-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 161117-83-5
• MDL Number: MFCD11100821
• PubChem SID: 162031451
• PubChem CID: 11064075

CALCULATED PROPERTIES

• Acid pKa: 11.761002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1030726
• LogD (pH = 7.4): 2.1032996
• Log P: 2.1033208
• Molar Refractivity: 60.97 cm^3
• Polarizability: 23.077057 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%