methyl 2-hydroxy-5-iodopyridine-3-carboxylate

• ChemBase ID: 54176
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1(cnc(c(c1)C(=O)OC)O)I
• Canonical SMILES: COC(=O)c1cc(I)cnc1O
• InChI: InChI=1S/C7H6INO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: LGUKGFMYVHZDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-5-iodopyridine-3-carboxylate
• Synonyms: 2-Hydroxy-5-iodo-nicotinic acid methyl ester

Database IDs

• CAS Number: 116387-40-7
• MDL Number: MFCD08235111
• PubChem SID: 162058939
• PubChem CID: 2764465

CALCULATED PROPERTIES

• Acid pKa: 11.149068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.628886
• LogD (pH = 7.4): 2.628811
• Log P: 2.628887
• Molar Refractivity: 51.5833 cm^3
• Polarizability: 19.932678 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+; 98%