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

• ChemBase ID: 54423
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1c(nc2c(c1)OCCO2)I
• Canonical SMILES: Ic1ccc2c(n1)OCCO2
• InChI: InChI=1S/C7H6INO2/c8-6-2-1-5-7(9-6)11-4-3-10-5/h1-2H,3-4H2
• InChIKey: KVTOLQOVTRGNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 6-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 6-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 6-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

Database IDs

• CAS Number: 1246088-42-5
• MDL Number: MFCD17171308
• PubChem SID: 162059186
• PubChem CID: 49761552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8246953
• LogD (pH = 7.4): 1.8246956
• Log P: 1.8246956
• Molar Refractivity: 48.2426 cm^3
• Polarizability: 19.188805 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): C7H6INO2

DETAILS

Sigma Aldrich - ADE000019

Other Notes
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