2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide

• ChemBase ID: 198504
• Molecular Formular: C15H12INO3
• Molecular Mass: 381.16515
• Monoisotopic Mass: 380.98619125
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1[n+](C)cccc1.[I-]
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1cccc[n+]1C.[I-]
• InChI: InChI=1S/C15H11NO3.HI/c1-16-7-3-2-4-13(16)12-9-19-14-8-10(17)5-6-11(14)15(12)18;/h2-9H,1H3;1H
• InChIKey: OCBFVFGFCRVCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 2-(7-hydroxy-4-oxochromen-3-yl)-1-methylpyridin-1-ium iodide

Database IDs

• PubChem SID: 164254414
• PubChem CID: 12384592

CALCULATED PROPERTIES

• Acid pKa: 6.41002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2570493
• LogD (pH = 7.4): -3.2104874
• Log P: -2.2070367
• Molar Refractivity: 71.5971 cm^3
• Polarizability: 26.990555 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds