methyl 5-iodo-6-methoxypyridine-3-carboxylate

• ChemBase ID: 51843
• Molecular Formular: C8H8INO3
• Molecular Mass: 293.05849
• Monoisotopic Mass: 292.95489112
• SMILES: c1(C(=O)OC)cc(c(nc1)OC)I
• Canonical SMILES: COC(=O)c1cnc(c(c1)I)OC
• InChI: InChI=1S/C8H8INO3/c1-12-7-6(9)3-5(4-10-7)8(11)13-2/h3-4H,1-2H3
• InChIKey: MOOWIXHPPDSUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-6-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-iodo-6-methoxypyridine-3-carboxylate
• Synonyms: Methyl 5-iodo-6-methoxypyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16710294
• PubChem SID: 162056606
• PubChem CID: 51072042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1247807
• LogD (pH = 7.4): 2.1247811
• Log P: 2.1247811
• Molar Refractivity: 56.0656 cm^3
• Polarizability: 21.787012 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%