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

• ChemBase ID: 54549
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(cnc2c(c1)OCCO2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)OCCO2
• InChI: InChI=1S/C8H7NO3/c10-5-6-3-7-8(9-4-6)12-2-1-11-7/h3-5H,1-2H2
• InChIKey: OZNRIAMVJSYDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95849-26-6
• MDL Number: MFCD12755734
• PubChem SID: 162059312
• PubChem CID: 13354034

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5756315
• LogD (pH = 7.4): 0.57566535
• Log P: 0.5756658
• Molar Refractivity: 41.756 cm^3
• Polarizability: 15.7002125 Å^3
• Polar Surface Area: 48.42 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): C8H7NO3

DETAILS

Sigma Aldrich - ADE000032

Other Notes
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