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

• ChemBase ID: 65563
• Molecular Formular: C11H10BrIN2O3
• Molecular Mass: 425.01717
• Monoisotopic Mass: 423.89195219
• SMILES: c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C(=O)O
• Canonical SMILES: OC(=O)c1c(I)nc(c2c1oc(n2)C(C)(C)C)Br
• InChI: InChI=1S/C11H10BrIN2O3/c1-11(2,3)10-14-5-6(18-10)4(9(16)17)8(13)15-7(5)12/h1-3H3,(H,16,17)
• InChIKey: FWYVLVKDZZLHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20486999
• PubChem SID: 162031302
• PubChem CID: 50986349

CALCULATED PROPERTIES

• Acid pKa: 4.2402954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3375576
• LogD (pH = 7.4): 0.6125455
• Log P: 3.6181839
• Molar Refractivity: 77.5011 cm^3
• Polarizability: 31.05162 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H10BrIN2O3

DETAILS

Sigma Aldrich - ADE000083

Other Notes
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