methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 193235
• Molecular Formular: C12H12BrN3O3
• Molecular Mass: 326.14598
• Monoisotopic Mass: 325.00620326
• SMILES: c1(cn(c(=O)c(c1)Br)CCc1nc[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(CCc2c[nH]cn2)c(=O)c(c1)Br
• InChI: InChI=1S/C12H12BrN3O3/c1-19-12(18)8-4-10(13)11(17)16(6-8)3-2-9-5-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)
• InChIKey: XDPJYCPUKGGTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxopyridine-3-carboxylate

Database IDs

• PubChem SID: 164249145
• PubChem CID: 906473

CALCULATED PROPERTIES

• Acid pKa: 13.101643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.015899079
• LogD (pH = 7.4): 0.75282615
• Log P: 0.80480057
• Molar Refractivity: 73.0642 cm^3
• Polarizability: 27.390957 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds