5-iodo-2,3-dimethoxypyridine

• ChemBase ID: 32526
• Molecular Formular: C7H8INO2
• Molecular Mass: 265.04839
• Monoisotopic Mass: 264.9599765
• SMILES: c1(c(ncc(c1)I)OC)OC
• Canonical SMILES: COc1cc(I)cnc1OC
• InChI: InChI=1S/C7H8INO2/c1-10-6-3-5(8)4-9-7(6)11-2/h3-4H,1-2H3
• InChIKey: CGVJUVQHBWCVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dimethoxypyridine
• IUPAC Traditional name: 5-iodo-2,3-dimethoxypyridine
• Synonyms: 5-Iodo-2,3-dimethoxypyridine; 5-Iodo-2,3-dimethoxypyridine

Database IDs

• CAS Number: 1138444-04-8
• MDL Number: MFCD11857673
• PubChem SID: 160995833
• PubChem CID: 46736769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9636173
• LogD (pH = 7.4): 1.9636327
• Log P: 1.9636328
• Molar Refractivity: 50.5035 cm^3
• Polarizability: 19.795494 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H8INO2

DETAILS

Sigma Aldrich - ADE000536

Other Notes
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