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

• ChemBase ID: 81265
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N1=C(c2cccnc2)CCC1
• 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)pyridine
• IUPAC Traditional name: myosmine
• Synonyms: 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine; 2-(3-Pyridyl)-1-pyrroline; 3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine; 3-(1-Pyrrolin-2-yl)pyridine; Myosmine; Myosmine; 3-(1-吡咯啉-2-基)吡啶; 麦斯明

Database IDs

• CAS Number: 532-12-7
• MDL Number: MFCD00052019
• Beilstein Number: 119254
• PubChem SID: 24897288; 162068384
• PubChem CID: 442649
• Chemspider ID: 391011
• Wikipedia Title: Myosmine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15610892
• LogD (pH = 7.4): 0.759398
• Log P: 0.77656144
• Molar Refractivity: 44.153 cm^3
• Polarizability: 16.788065 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 42-44°C; 44-45°C
• Boiling Point: 82-83°C/0.5mm

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture, Temperature Sensitive
• RTECS: UT7660000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Chrna4(25590)

Product Information

• Purity: 98%, may contain up to 2% water

DETAILS

Sigma Aldrich - M8765

包装
100, 500 mg in glass bottle
Application
Tobacco alkaloid1,2Reactant for:Nitrosation reactions1Peroxidation reaction with hydrogen peroxide2

Toronto Research Chemicals - M835000

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

REFERENCES

• Bollschweiler, E., et al.: Cancer, 92, 549 (2001)
• Tyroller, S., et al.: J. Agric. Food Chem., 50, 4909 (2001)
• Tweats, D., et al.: Mutat. Res., 627, 92 (2001)