3-(3,4-dihydro-2H-pyrrol-5-yl)(2H4)pyridine

• ChemBase ID: 174885
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1cncc(c1)C1=NCCC1
• Canonical SMILES: c1ccc(cn1)C1=NCCC1
• InChI: InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
• InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-pyrrol-5-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(4,5-dihydro-3H-pyrrol-2-yl)(^2H₄)pyridine
• Synonyms: 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine-d4; 3-(1-Pyrrolin-2-yl)pyridine-2,4,5,6-d4; 2-(3-Pyridyl)-1-pyrroline-d4; Myosmine-2,4,5,6-d4

Database IDs

• CAS Number: 66148-17-2
• PubChem SID: 164230795
• PubChem CID: 12147169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15623645
• LogD (pH = 7.4): 0.7593981
• Log P: 0.77656144
• Molar Refractivity: 44.153 cm^3
• Polarizability: 16.81324 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol; Water
• Apperance: Pale Brown Low Melting Solid
• Melting Point: 44-45°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture, Temperature Sensitive

DETAILS

Toronto Research Chemicals - M835010

Labelled Myosmine (M835000). Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.