3-(dimethoxymethyl)-5-iodopyridine

• ChemBase ID: 44913
• Molecular Formular: C8H10INO2
• Molecular Mass: 279.07497
• Monoisotopic Mass: 278.97562657
• SMILES: c1(cncc(c1)C(OC)OC)I
• Canonical SMILES: COC(c1cncc(c1)I)OC
• InChI: InChI=1S/C8H10INO2/c1-11-8(12-2)6-3-7(9)5-10-4-6/h3-5,8H,1-2H3
• InChIKey: QWDPPCPVSINUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxymethyl)-5-iodopyridine
• IUPAC Traditional name: 3-(dimethoxymethyl)-5-iodopyridine
• Synonyms: 3-(Dimethoxymethyl)-5-iodopyridine; 3-(Dimethoxymethyl)-5-iodopyridine

Database IDs

• MDL Number: MFCD12922753
• PubChem SID: 162049676
• PubChem CID: 46737874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.838325
• LogD (pH = 7.4): 1.8391862
• Log P: 1.8391972
• Molar Refractivity: 54.6118 cm^3
• Polarizability: 21.60196 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10INO2

DETAILS

Sigma Aldrich - ADE000687

Other Notes
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