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66148-17-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:174885 http://www.chembase.cn/molecule-174885.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)(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
CAS Number
66148-17-2
PubChem SID
164230795
PubChem CID
12147169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M835010 external link Add to cart
PubChem 12147169 external link
Data Source Data ID Price
TRC
M835010 external link Add to cart Please log in.
Data Source Data ID
PubChem 12147169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.15623645  LogD (pH = 7.4) 0.7593981 
Log P 0.77656144  Molar Refractivity 44.153 cm3
Polarizability 16.81324 Å3 Polar Surface Area 25.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Pale Brown Low Melting Solid expand Show data source
Melting Point
44-45°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture, Temperature Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M835010 external link
Labelled Myosmine (M835000). Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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