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

• ChemBase ID: 33000
• Molecular Formular: C10H11Br2NO3
• Molecular Mass: 353.00724
• Monoisotopic Mass: 350.91056722
• SMILES: c1(cnc(c(c1)OC(=O)OC(C)(C)C)Br)Br
• Canonical SMILES: O=C(Oc1cc(Br)cnc1Br)OC(C)(C)C
• InChI: InChI=1S/C10H11Br2NO3/c1-10(2,3)16-9(14)15-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3
• InChIKey: NVLDYYOQPLJWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142192-26-4
• MDL Number: MFCD11857742
• PubChem SID: 160996307
• PubChem CID: 46736868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7791123
• LogD (pH = 7.4): 3.7791123
• Log P: 3.7791123
• Molar Refractivity: 66.5505 cm^3
• Polarizability: 26.15242 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): C10H11Br2NO3

DETAILS

Sigma Aldrich - ADE000612

Other Notes
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