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53844-46-5 molecular structure
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3-(3,4-dihydro-2H-pyrrol-2-yl)pyridine

ChemBase ID: 171825
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

SMILES:
C1CC=NC1c1cccnc1
Canonical SMILES:
C1=NC(CC1)c1cccnc1
InChI:
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5-7,9H,2,4H2
InChIKey:
GXTVPHUMJMZDSF-UHFFFAOYSA-N

Cite this record

CBID:171825 http://www.chembase.cn/molecule-171825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,4-dihydro-2H-pyrrol-2-yl)pyridine
IUPAC Traditional name
3-(3,4-dihydro-2H-pyrrol-2-yl)pyridine
Synonyms
3-(3,4-Dihydro-2H-pyrrol-2-yl)pyridine
(+/-))-Isomyosamine
(+/-)-Iso Myosmine, Technical Grade
CAS Number
53844-46-5
PubChem SID
164227735
PubChem CID
11286546

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I821350 external link Add to cart
PubChem 11286546 external link
Data Source Data ID Price
TRC
I821350 external link Add to cart Please log in.
Data Source Data ID
PubChem 11286546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.928188  H Acceptors
H Donor LogD (pH = 5.5) 0.030629648 
LogD (pH = 7.4) 0.63110095  Log P 0.64794636 
Molar Refractivity 43.6933 cm3 Polarizability 16.792767 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
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
-86°C Freezer, Brown Vial expand Show data source
Storage Warning
Temperature and Light sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I821350 external link
Used in the synthesis of (+/-)-N'-Nitrosonornicotine 5'-Acetate (NNN-5’-OAc), a stable precursor of the active metabolite 5'-hydroxy(+/-)-N'-nitrosonornicotine (NNN-5'-OH).

REFERENCES

REFERENCES

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  • • Hecht, S., et al.: Chem. Res. Toxicol., 11, 559 (1998)
  • • Jalas, J., et al.: Chem. Res. Toxicol., 18, 95 (1998)
  • • Lao, Y., et al.: Chem. Res. Toxicol., 20, 246 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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