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

• ChemBase ID: 32947
• Molecular Formular: C9H12INO3
• Molecular Mass: 309.10095
• Monoisotopic Mass: 308.98619125
• SMILES: c1(cncc(c1I)C(OC)OC)OC
• Canonical SMILES: COC(c1cncc(c1I)OC)OC
• InChI: InChI=1S/C9H12INO3/c1-12-7-5-11-4-6(8(7)10)9(13-2)14-3/h4-5,9H,1-3H3
• InChIKey: URLXCTFWOVFINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142191-54-5
• MDL Number: MFCD11857621
• PubChem SID: 160996254
• PubChem CID: 46736822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6800805
• LogD (pH = 7.4): 1.6815077
• Log P: 1.681526
• Molar Refractivity: 61.075 cm^3
• Polarizability: 24.174292 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): C9H12INO3

DETAILS

Sigma Aldrich - ADE000478

Other Notes
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