6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbaldehyde

• ChemBase ID: 54526
• Molecular Formular: C9H8INO2
• Molecular Mass: 289.06979
• Monoisotopic Mass: 288.9599765
• SMILES: c1(cc(c2c(n1)CCCO2)C=O)I
• Canonical SMILES: O=Cc1cc(I)nc2c1OCCC2
• InChI: InChI=1S/C9H8INO2/c10-8-4-6(5-12)9-7(11-8)2-1-3-13-9/h4-5H,1-3H2
• InChIKey: LXUCYTODVKMHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbaldehyde
• IUPAC Traditional name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carbaldehyde
• Synonyms: 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbaldehyde; 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carbaldehyde

Database IDs

• CAS Number: 1261365-84-7
• MDL Number: MFCD18374081
• PubChem SID: 162059289
• PubChem CID: 50989461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6303067
• LogD (pH = 7.4): 1.6303097
• Log P: 1.6303097
• Molar Refractivity: 57.5057 cm^3
• Polarizability: 22.112272 Å^3
• Polar Surface Area: 39.19 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): C9H8INO2

DETAILS

Sigma Aldrich - ADE000010

Other Notes
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