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

• ChemBase ID: 51542
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1cnc2c(c1I)OCCO2
• Canonical SMILES: Ic1ccnc2c1OCCO2
• InChI: InChI=1S/C7H6INO2/c8-5-1-2-9-7-6(5)10-3-4-11-7/h1-2H,3-4H2
• InChIKey: VVTIBPQDMUEQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228666-17-8
• MDL Number: MFCD16628205
• PubChem SID: 162056305
• PubChem CID: 49761553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7920512
• LogD (pH = 7.4): 1.7921072
• Log P: 1.7921079
• Molar Refractivity: 48.5345 cm^3
• Polarizability: 19.119743 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 - ADE000020

Other Notes
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