5-[(2H4)pyridin-3-yl]pyrrolidin-2-one

• ChemBase ID: 175594
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1cncc(c1)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)c1cccnc1
• InChI: InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)
• InChIKey: FXFANIORDKRCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• Synonyms: 5-(3-Pyridinyl)-2-pyrrolidinone-pyridyl-d4; (RS)-Norcotinine-d4; (+/-)-Demethylcotinine-d4; (+/-)-Norcotinine-d4; (R,S)-Norcotinine-pyridyl-d4

Database IDs

• CAS Number: 1020719-70-3
• PubChem SID: 164231504
• PubChem CID: 45040121

CALCULATED PROPERTIES

• Acid pKa: 13.758678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.081844196
• LogD (pH = 7.4): -0.013997933
• Log P: -0.013041538
• Molar Refractivity: 44.3838 cm^3
• Polarizability: 17.296467 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Off-White to Pale Brown Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: -20°C Freezer