1-[(4-methoxyphenyl)methyl]-5-[(2H4)pyridin-3-yl]pyrrolidin-2-one

• ChemBase ID: 172889
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C1CC(N(C1=O)Cc1ccc(cc1)OC)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CCC1c1cccnc1
• InChI: InChI=1S/C17H18N2O2/c1-21-15-6-4-13(5-7-15)12-19-16(8-9-17(19)20)14-3-2-10-18-11-14/h2-7,10-11,16H,8-9,12H2,1H3
• InChIKey: ZEFMKQDDUPKIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• Synonyms: 1-[(4-Methoxyphenyl)methyl]-5-(3-pyridinyl-d4)-2-pyrrolidinone; N-(4-Methoxybenzyl)cotinine-d4

Database IDs

• CAS Number: 1020719-59-8
• PubChem SID: 164228799
• PubChem CID: 45039718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7088628
• LogD (pH = 7.4): 1.7764837
• Log P: 1.7774364
• Molar Refractivity: 80.3563 cm^3
• Polarizability: 31.244963 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M261072

Labelled Cotinine derivative. Carcinogen.