4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine

• ChemBase ID: 65562
• Molecular Formular: C10H10BrIN2O
• Molecular Mass: 381.00767
• Monoisotopic Mass: 379.90212295
• SMILES: c1c(nc(c2c1oc(n2)C(C)(C)C)Br)I
• Canonical SMILES: Ic1nc(Br)c2c(c1)oc(n2)C(C)(C)C
• InChI: InChI=1S/C10H10BrIN2O/c1-10(2,3)9-14-7-5(15-9)4-6(12)13-8(7)11/h4H,1-3H3
• InChIKey: LYQNSJIZUKTZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine
• Synonyms: 4-Bromo-2-(tert-butyl)-6-iodooxazolo[4,5-c]pyridine; 4-Bromo-2-(tert-butyl)-6-iodooxazolo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD20487037
• PubChem SID: 162031301
• PubChem CID: 50986352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9606009
• LogD (pH = 7.4): 3.9606009
• Log P: 3.9606009
• Molar Refractivity: 70.2449 cm^3
• Polarizability: 28.499325 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H10BrIN2O

DETAILS

Sigma Aldrich - ADE000082

Other Notes
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