4-bromo-2-tert-butyl-7-chloro-6-iodo-[1,3]oxazolo[4,5-c]pyridine

• ChemBase ID: 65565
• Molecular Formular: C10H9BrClIN2O
• Molecular Mass: 415.45273
• Monoisotopic Mass: 413.8631506
• SMILES: c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)Cl
• Canonical SMILES: Ic1nc(Br)c2c(c1Cl)oc(n2)C(C)(C)C
• InChI: InChI=1S/C10H9BrClIN2O/c1-10(2,3)9-14-5-6(16-9)4(12)8(13)15-7(5)11/h1-3H3
• InChIKey: PFWCCBWRZODRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-tert-butyl-7-chloro-6-iodo-[1,3]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 4-bromo-2-tert-butyl-7-chloro-6-iodo-[1,3]oxazolo[4,5-c]pyridine
• Synonyms: 4-Bromo-2-(tert-butyl)-7-chloro-6-iodooxazolo[4,5-c]pyridine; 4-Bromo-2-(tert-butyl)-7-chloro-6-iodooxazolo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD20487007
• PubChem SID: 162031304
• PubChem CID: 71299080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.564646
• LogD (pH = 7.4): 4.564646
• Log P: 4.564646
• Molar Refractivity: 75.0497 cm^3
• Polarizability: 30.554985 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): C10H9BrClIN2O

DETAILS

Sigma Aldrich - ADE000085

Other Notes
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