7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol

• ChemBase ID: 54466
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1(cnc2c(c1O)OCCO2)I
• Canonical SMILES: Ic1cnc2c(c1O)OCCO2
• InChI: InChI=1S/C7H6INO3/c8-4-3-9-7-6(5(4)10)11-1-2-12-7/h3H,1-2H2,(H,9,10)
• InChIKey: XDMBVVQYAZAKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol
• IUPAC Traditional name: 7-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol
• Synonyms: 7-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ol; 7-Iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ol

Database IDs

• CAS Number: 1246088-40-3
• MDL Number: MFCD17171333
• PubChem SID: 162059229
• PubChem CID: 49761561

CALCULATED PROPERTIES

• Acid pKa: 9.514711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4884969
• LogD (pH = 7.4): 1.4852968
• Log P: 1.4885426
• Molar Refractivity: 50.5154 cm^3
• Polarizability: 19.845453 Å^3
• Polar Surface Area: 51.58 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): C7H6INO3

DETAILS

Sigma Aldrich - ADE000030

Other Notes
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