5-chloro-3-(dimethoxymethyl)-4-iodo-2-methoxypyridine

• ChemBase ID: 65584
• Molecular Formular: C9H11ClINO3
• Molecular Mass: 343.54601
• Monoisotopic Mass: 342.9472189
• SMILES: c1(cnc(c(c1I)C(OC)OC)OC)Cl
• Canonical SMILES: COC(c1c(OC)ncc(c1I)Cl)OC
• InChI: InChI=1S/C9H11ClINO3/c1-13-8-6(9(14-2)15-3)7(11)5(10)4-12-8/h4,9H,1-3H3
• InChIKey: CPBPIESCUUJZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(dimethoxymethyl)-4-iodo-2-methoxypyridine
• IUPAC Traditional name: 5-chloro-3-(dimethoxymethyl)-4-iodo-2-methoxypyridine
• Synonyms: 5-Chloro-3-(dimethoxymethyl)-4-iodo-2-methoxypyridine; 5-Chloro-3-(dimethoxymethyl)-4-iodo-2-methoxypyridine

Database IDs

• MDL Number: MFCD20487018
• PubChem SID: 162031323
• PubChem CID: 50989165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8800278
• LogD (pH = 7.4): 2.880028
• Log P: 2.880028
• Molar Refractivity: 66.1933 cm^3
• Polarizability: 26.184244 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11ClINO3

DETAILS

Sigma Aldrich - ADE000203

Other Notes
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