2-bromo-6-iodopyridin-3-yl tert-butyl carbonate

• ChemBase ID: 32489
• Molecular Formular: C10H11BrINO3
• Molecular Mass: 400.00771
• Monoisotopic Mass: 398.89670322
• SMILES: c1c(nc(c(c1)OC(=O)OC(C)(C)C)Br)I
• Canonical SMILES: O=C(Oc1ccc(nc1Br)I)OC(C)(C)C
• InChI: InChI=1S/C10H11BrINO3/c1-10(2,3)16-9(14)15-6-4-5-7(12)13-8(6)11/h4-5H,1-3H3
• InChIKey: NTCCNGUKLGPNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-iodopyridin-3-yl tert-butyl carbonate
• IUPAC Traditional name: 2-bromo-6-iodopyridin-3-yl tert-butyl carbonate
• Synonyms: 2-Bromo-6-iodopyridin-3-yl tert-butyl carbonate; 2-Bromo-6-iodopyridin-3-yl tert-butyl carbonate

Database IDs

• CAS Number: 1087659-26-4
• MDL Number: MFCD11857635
• PubChem SID: 160995796
• PubChem CID: 45361761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9718919
• LogD (pH = 7.4): 3.9718919
• Log P: 3.9718919
• Molar Refractivity: 71.9983 cm^3
• Polarizability: 28.60821 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): C10H11BrINO3

DETAILS

Sigma Aldrich - ADE000495

Other Notes
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