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

• ChemBase ID: 50521
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cnc2c(c1)OCCO2
• Canonical SMILES: C1COc2c(O1)nccc2
• InChI: InChI=1S/C7H7NO2/c1-2-6-7(8-3-1)10-5-4-9-6/h1-3H,4-5H2
• InChIKey: QWQZJEXJTYAPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine; 2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine; 2,3-Dihydro-1,4-dioxino[2,3-b]pyridine

Database IDs

• CAS Number: 129421-32-5
• MDL Number: MFCD09743547
• PubChem SID: 162055284
• PubChem CID: 11007968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8624673
• LogD (pH = 7.4): 0.86315465
• Log P: 0.8631635
• Molar Refractivity: 35.172 cm^3
• Polarizability: 13.761757 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

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - ADE000017

Other Notes
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