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

• ChemBase ID: 65566
• Molecular Formular: C13H16BrIN2O3
• Molecular Mass: 455.08621
• Monoisotopic Mass: 453.93890238
• SMILES: c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C(OC)OC
• Canonical SMILES: COC(c1c(I)nc(c2c1oc(n2)C(C)(C)C)Br)OC
• InChI: InChI=1S/C13H16BrIN2O3/c1-13(2,3)12-16-7-8(20-12)6(11(18-4)19-5)10(15)17-9(7)14/h11H,1-5H3
• InChIKey: FGRZDFDEOGMTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487008
• PubChem SID: 162031305
• PubChem CID: 71299081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.11528
• LogD (pH = 7.4): 4.11528
• Log P: 4.11528
• Molar Refractivity: 87.5931 cm^3
• Polarizability: 35.448074 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H16BrIN2O3

DETAILS

Sigma Aldrich - ADE000086

Other Notes
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