tert-butyl N-(4-iodo-5-methoxypyridin-3-yl)carbamate

• ChemBase ID: 32445
• Molecular Formular: C11H15IN2O3
• Molecular Mass: 350.15287
• Monoisotopic Mass: 350.01274035
• SMILES: c1(cncc(c1I)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1I)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15IN2O3/c1-11(2,3)17-10(15)14-7-5-13-6-8(16-4)9(7)12/h5-6H,1-4H3,(H,14,15)
• InChIKey: DJFBRDYLSZPUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-iodo-5-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-iodo-5-methoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl 4-iodo-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-iodo-5-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 1045858-08-9
• MDL Number: MFCD11052837
• PubChem SID: 160995752
• PubChem CID: 45361733

CALCULATED PROPERTIES

• Acid pKa: 11.837303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4368708
• LogD (pH = 7.4): 2.4377809
• Log P: 2.4378078
• Molar Refractivity: 74.019 cm^3
• Polarizability: 28.358913 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 - ADE000448

Other Notes
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