methyl 5-iodo-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 39925
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1(cc(c(=O)[nH]c1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c(c1)I
• InChI: InChI=1S/C7H6INO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: LHGAGXUKDZFFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-iodo-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 1,6-dihydro-5-iodo-6-oxopyridine-3-carboxylate; Methyl 1,6-dihydro-5-iodo-6-oxonicotinate; Methyl 5-iodo-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 885950-46-9
• MDL Number: MFCD08276965
• PubChem SID: 161003232
• PubChem CID: 18525955

CALCULATED PROPERTIES

• Acid pKa: 9.488027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8167891
• LogD (pH = 7.4): 0.8137011
• Log P: 0.8168286
• Molar Refractivity: 52.1626 cm^3
• Polarizability: 19.751818 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%