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

• ChemBase ID: 65561
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: c1cnc(c2c1oc(n2)C(C)(C)C)Br
• Canonical SMILES: Brc1nccc2c1nc(o2)C(C)(C)C
• InChI: InChI=1S/C10H11BrN2O/c1-10(2,3)9-13-7-6(14-9)4-5-12-8(7)11/h4-5H,1-3H3
• InChIKey: FEKTXQGZQAJGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487036
• PubChem SID: 162031300
• PubChem CID: 50986353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9990687
• LogD (pH = 7.4): 2.9990687
• Log P: 2.9990687
• Molar Refractivity: 57.1743 cm^3
• Polarizability: 23.052109 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): C10H11BrN2O

DETAILS

Sigma Aldrich - ADE000081

Other Notes
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