tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate

• ChemBase ID: 296454
• Molecular Formular: C12H17IN2O2
• Molecular Mass: 348.18005
• Monoisotopic Mass: 348.03347579
• SMILES: Cc1cc(cnc1N(C)C(=O)OC(C)(C)C)I
• Canonical SMILES: Ic1cnc(c(c1)C)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H17IN2O2/c1-8-6-9(13)7-14-10(8)15(5)11(16)17-12(2,3)4/h6-7H,1-5H3
• InChIKey: HWHYESISLPNYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate
• Synonyms: tert-Butyl N-methyl-N-(5-iodo-3-methyl-2-pyridyl)carbamate; 2-(N-Boc-methylamino)-5-iodo-3-methylpyridine; 2-(N-Boc-甲胺基)-5-碘-3-甲基吡啶

Database IDs

• CAS Number: 942206-08-8
• MDL Number: MFCD09037457
• PubChem SID: 180681985
• PubChem CID: 42553030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5674107
• LogD (pH = 7.4): 3.5674238
• Log P: 3.567424
• Molar Refractivity: 76.0264 cm^3
• Polarizability: 29.329468 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%