1-[(4-bromophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 41392
• Molecular Formular: C14H13BrN2O
• Molecular Mass: 305.16982
• Monoisotopic Mass: 304.02112505
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1ccc(Br)cc1
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H13BrN2O/c1-10-12(8-16)4-7-14(18)17(10)9-11-2-5-13(15)6-3-11/h2-3,5-6H,4,7,9H2,1H3
• InChIKey: NJXOAPBLRLZCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-2-methyl-6-oxo-4,5-dihydropyridine-3-carbonitrile
• Synonyms: 1-(4-Bromobenzyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD00975043
• PubChem SID: 162046155
• PubChem CID: 2763939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.325849
• LogD (pH = 7.4): 2.325849
• Log P: 2.325849
• Molar Refractivity: 74.8817 cm^3
• Polarizability: 27.90972 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%