2-bromo-5-iodo-3-methoxy-1-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 65617
• Molecular Formular: C7H7BrINO2
• Molecular Mass: 343.94445
• Monoisotopic Mass: 342.87048847
• SMILES: c1(cn(c(c(c1=O)OC)Br)C)I
• Canonical SMILES: COc1c(Br)n(C)cc(c1=O)I
• InChI: InChI=1S/C7H7BrINO2/c1-10-3-4(9)5(11)6(12-2)7(10)8/h3H,1-2H3
• InChIKey: BTQHMTPOFIPZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-iodo-3-methoxy-1-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-bromo-5-iodo-3-methoxy-1-methylpyridin-4-one
• Synonyms: 2-Bromo-5-iodo-3-methoxy-1-methylpyridin-4(1H)-one

Database IDs

• MDL Number: MFCD20486995
• PubChem SID: 162031356
• PubChem CID: 71299115

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.327852
• LogD (pH = 7.4): 2.327852
• Log P: 2.327852
• Molar Refractivity: 70.4278 cm^3
• Polarizability: 22.63361 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%