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

• ChemBase ID: 65521
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1cnc2c(c1OC)OCCO2
• Canonical SMILES: COc1ccnc2c1OCCO2
• InChI: InChI=1S/C8H9NO3/c1-10-6-2-3-9-8-7(6)11-4-5-12-8/h2-3H,4-5H2,1H3
• InChIKey: AFNKAQOIVZKQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 8-methoxy-2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 8-Methoxy-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 8-Methoxy-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20487011
• PubChem SID: 162031260
• PubChem CID: 71299046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68408567
• LogD (pH = 7.4): 0.7052156
• Log P: 0.7054922
• Molar Refractivity: 41.6352 cm^3
• Polarizability: 16.309002 Å^3
• Polar Surface Area: 40.58 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): C8H9NO3

DETAILS

Sigma Aldrich - ADE000049

Other Notes
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