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

• ChemBase ID: 41390
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1c(cc(cc1C)C)C
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)10-19-14(4)15(9-18)5-6-17(19)20/h7-8H,5-6,10H2,1-4H3
• InChIKey: YLGOXBMFCHMBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00975041
• PubChem SID: 162046153
• PubChem CID: 2763938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0973606
• LogD (pH = 7.4): 3.0973606
• Log P: 3.0973606
• Molar Refractivity: 82.3825 cm^3
• Polarizability: 30.433184 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%