6-bromo-7-methoxyfuro[3,2-c]pyridine

• ChemBase ID: 54493
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c12cnc(c(c1occ2)OC)Br
• Canonical SMILES: COc1c(Br)ncc2c1occ2
• InChI: InChI=1S/C8H6BrNO2/c1-11-7-6-5(2-3-12-6)4-10-8(7)9/h2-4H,1H3
• InChIKey: HPTHINRGEKOOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-methoxyfuro[3,2-c]pyridine
• IUPAC Traditional name: 6-bromo-7-methoxyfuro[3,2-c]pyridine
• Synonyms: 6-Bromo-7-methoxyfuro[3,2-c]pyridine; 6-Bromo-7-methoxyfuro[3,2-c]pyridine

Database IDs

• MDL Number: MFCD18374152
• PubChem SID: 162059256
• PubChem CID: 50989216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7312983
• LogD (pH = 7.4): 1.7313001
• Log P: 1.7313001
• Molar Refractivity: 47.6704 cm^3
• Polarizability: 19.227024 Å^3
• Polar Surface Area: 35.26 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): C8H6BrNO2

DETAILS

Sigma Aldrich - ADE001207

Other Notes
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