5-bromopyridin-3-yl tert-butyl carbonate

• ChemBase ID: 32482
• Molecular Formular: C10H12BrNO3
• Molecular Mass: 274.11118
• Monoisotopic Mass: 273.00005525
• SMILES: c1(cncc(c1)OC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Oc1cncc(c1)Br
• InChI: InChI=1S/C10H12BrNO3/c1-10(2,3)15-9(13)14-8-4-7(11)5-12-6-8/h4-6H,1-3H3
• InChIKey: PTJSDWLLHABFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridin-3-yl tert-butyl carbonate
• IUPAC Traditional name: 5-bromopyridin-3-yl tert-butyl carbonate
• Synonyms: 5-Bromopyridin-3-yl tert-butyl carbonate; 5-Bromopyridin-3-yl tert-butyl carbonate

Database IDs

• CAS Number: 1087659-21-9
• MDL Number: MFCD11857628
• PubChem SID: 160995789
• PubChem CID: 45361756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8047037
• LogD (pH = 7.4): 2.804836
• Log P: 2.8048377
• Molar Refractivity: 58.0855 cm^3
• Polarizability: 23.015434 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): C10H12BrNO3

DETAILS

Sigma Aldrich - ADE000487

Other Notes
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