tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate

• ChemBase ID: 23788
• Molecular Formular: C11H15IN2O3
• Molecular Mass: 350.15287
• Monoisotopic Mass: 350.01274035
• SMILES: c1(cnc(cc1OC)NC(=O)OC(C)(C)C)I
• Canonical SMILES: COc1cc(ncc1I)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15IN2O3/c1-11(2,3)17-10(15)14-9-5-8(16-4)7(12)6-13-9/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: DBHLXRWGUVAAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate
• Synonyms: tert-Butyl 5-iodo-4-methoxypyridin-2-ylcarbamate; tert-Butyl 5-iodo-4-methoxypyridin-2-ylcarbamate

Database IDs

• CAS Number: 944935-37-9
• MDL Number: MFCD09763662
• PubChem SID: 160987095
• PubChem CID: 24229210

CALCULATED PROPERTIES

• Acid pKa: 12.809349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0277112
• LogD (pH = 7.4): 3.032206
• Log P: 3.0322652
• Molar Refractivity: 74.3325 cm^3
• Polarizability: 28.357761 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%
• Empirical Formula (Hill Notation): C11H15IN2O3

DETAILS

Sigma Aldrich - ADE000417

Other Notes
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