3-iodo-2-methoxy-5-methylpyridine

• ChemBase ID: 50541
• Molecular Formular: C7H8INO
• Molecular Mass: 249.04899
• Monoisotopic Mass: 248.96506188
• SMILES: c1(cnc(c(c1)I)OC)C
• Canonical SMILES: COc1ncc(cc1I)C
• InChI: InChI=1S/C7H8INO/c1-5-3-6(8)7(10-2)9-4-5/h3-4H,1-2H3
• InChIKey: KPEWLACJKQHYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methoxy-5-methylpyridine
• IUPAC Traditional name: 3-iodo-2-methoxy-5-methylpyridine
• Synonyms: 3-Iodo-2-methoxy-5-methylpyridine; 3-Iodo-2-methoxy-5-methylpyridine

Database IDs

• CAS Number: 1203499-63-1
• MDL Number: MFCD13176638
• PubChem SID: 162055304
• PubChem CID: 46318096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6346326
• LogD (pH = 7.4): 2.6347244
• Log P: 2.6347256
• Molar Refractivity: 49.0815 cm^3
• Polarizability: 18.964172 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8INO

DETAILS

Sigma Aldrich - ADE000726

Other Notes
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