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

• ChemBase ID: 54425
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1cnc2c(c1C#N)OCCO2
• Canonical SMILES: N#Cc1ccnc2c1OCCO2
• InChI: InChI=1S/C8H6N2O2/c9-5-6-1-2-10-8-7(6)11-3-4-12-8/h1-2H,3-4H2
• InChIKey: XBICHAOWCZYJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246088-54-9
• MDL Number: MFCD17171315
• PubChem SID: 162059188
• PubChem CID: 49761560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71925956
• LogD (pH = 7.4): 0.7192596
• Log P: 0.7192596
• Molar Refractivity: 40.8936 cm^3
• Polarizability: 15.619864 Å^3
• Polar Surface Area: 55.14 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): C8H6N2O2

DETAILS

Sigma Aldrich - ADE000029

Other Notes
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