7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase ID: 51541
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cnc2c(c1)OCCO2)Br
• Canonical SMILES: Brc1cc2OCCOc2nc1
• InChI: InChI=1S/C7H6BrNO2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2H2
• InChIKey: PMNCDNRJLYPTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

Database IDs

• CAS Number: 95897-49-7
• MDL Number: MFCD15530247
• PubChem SID: 162056304
• PubChem CID: 13354029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6319046
• LogD (pH = 7.4): 1.6319159
• Log P: 1.631916
• Molar Refractivity: 42.7948 cm^3
• Polarizability: 16.738008 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - ADE000018

Other Notes
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