methyl 2-[6-bromo-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydropyridin-4-yl]acetate

• ChemBase ID: 173406
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: c1(=O)n(c(cc(c1)CC(=O)OC)Br)CC#C
• Canonical SMILES: C#CCn1c(Br)cc(cc1=O)CC(=O)OC
• InChI: InChI=1S/C11H10BrNO3/c1-3-4-13-9(12)5-8(6-10(13)14)7-11(15)16-2/h1,5-6H,4,7H2,2H3
• InChIKey: WXPGFDMZILDKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[6-bromo-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydropyridin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[2-bromo-6-oxo-1-(prop-2-yn-1-yl)pyridin-4-yl]acetate
• Synonyms: Methyl 6-Bromo-1,2-dihydro-2-oxo-1-(2-propynyl)-4-pyridineacetate (85:15% Bromo:Chloro Derivative)

Database IDs

• CAS Number: 141807-55-8
• PubChem SID: 164229316
• PubChem CID: 4228874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80156726
• LogD (pH = 7.4): 0.80156726
• Log P: 0.80156726
• Molar Refractivity: 73.2888 cm^3
• Polarizability: 23.545887 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Powder
• Melting Point: 103-106°C

Safety Information

• Storage Condition: -20°C Freezer