3-(1-methylpyrrolidine-3-carbonyl)pyridine

• ChemBase ID: 174031
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1cncc(c1)C(=O)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C11H14N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10H,4,6,8H2,1H3
• InChIKey: ARYQLVJXQFGHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpyrrolidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-methylpyrrolidine-3-carbonyl)pyridine
• Synonyms: (R,S)-1-Methyl-3-nicotinoylpyrrolidine

Database IDs

• CAS Number: 125630-26-4
• PubChem SID: 164229941
• PubChem CID: 4521351

CALCULATED PROPERTIES

• Acid pKa: 15.329207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9360683
• LogD (pH = 7.4): -0.17186195
• Log P: 0.5111855
• Molar Refractivity: 55.2752 cm^3
• Polarizability: 21.328428 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Dichloromethane; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Light Sensitive, Temperature Sensitive, Store Under Argon

DETAILS

Toronto Research Chemicals - M323400

A nicotine derivative.

REFERENCES

• Joyce, N.J., et al.: Heterocycles, 29, 7, 1335 (1989)