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532-12-7 molecular structure
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3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

ChemBase ID: 81265
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

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

Cite this record

CBID:81265 http://www.chembase.cn/molecule-81265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.15610892  LogD (pH = 7.4) 0.759398 
Log P 0.77656144  Molar Refractivity 44.153 cm3
Polarizability 16.788065 Å3 Polar Surface Area 25.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
42-44°C expand Show data source
44-45°C expand Show data source
Boiling Point
82-83°C/0.5mm expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture, Temperature Sensitive expand Show data source
RTECS
UT7660000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Chrna4(25590) expand Show data source
Purity
98%, may contain up to 2% water expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - M8765 external link
包装
100, 500 mg in glass bottle
Application
Tobacco alkaloid1,2Reactant for:Nitrosation reactions1Peroxidation reaction with hydrogen peroxide2
Toronto Research Chemicals - M835000 external link
Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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