tert-butyl 2,5-diiodopyridin-3-yl carbonate

• ChemBase ID: 32557
• Molecular Formular: C10H11I2NO3
• Molecular Mass: 447.00818
• Monoisotopic Mass: 446.88283922
• SMILES: c1(cnc(c(c1)OC(=O)OC(C)(C)C)I)I
• Canonical SMILES: O=C(Oc1cc(I)cnc1I)OC(C)(C)C
• InChI: InChI=1S/C10H11I2NO3/c1-10(2,3)16-9(14)15-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3
• InChIKey: WMVJULQDZSDXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-diiodopyridin-3-yl carbonate
• IUPAC Traditional name: tert-butyl 2,5-diiodopyridin-3-yl carbonate
• Synonyms: tert-Butyl 2,5-diiodopyridin-3-yl carbonate; tert-Butyl 2,5-diiodopyridin-3-yl carbonate

Database IDs

• CAS Number: 1138444-30-0
• MDL Number: MFCD11857703
• PubChem SID: 160995864
• PubChem CID: 46736795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9265616
• LogD (pH = 7.4): 3.9265618
• Log P: 3.9265618
• Molar Refractivity: 76.8958 cm^3
• Polarizability: 30.951412 Å^3
• Polar Surface Area: 48.42 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): C10H11I2NO3

DETAILS

Sigma Aldrich - ADE000563

Other Notes
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