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1020719-11-2 molecular structure
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3-(1,2,3,6-tetrahydropyridin-2-yl)(2H4)pyridine

ChemBase ID: 160622
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
c1ccncc1C1NCC=CC1
Canonical SMILES:
C1=CCC(NC1)c1cccnc1
InChI:
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2
InChIKey:
SOPPBXUYQGUQHE-UHFFFAOYSA-N

Cite this record

CBID:160622 http://www.chembase.cn/molecule-160622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,2,3,6-tetrahydropyridin-2-yl)(2H4)pyridine
IUPAC Traditional name
3-(1,2,3,6-tetrahydropyridin-2-yl)(2H4)pyridine
Synonyms
(+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4
(+/-)-Anatabine-d4
(R,S)-Anatabine-2,4,5,6-d4Also See A637502
(+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4 (Major)
(+/-)-Anatabine-d4 (Major)
(R,S)-Anatabine-2,4,5,6-d4 (Major)
CAS Number
1020719-11-2
PubChem SID
162254757
PubChem CID
45038165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45038165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.956176  LogD (pH = 7.4) -0.40024453 
Log P 1.0180413  Molar Refractivity 49.9239 cm3
Polarizability 19.240778 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Orange Oil expand Show data source
Yellow to Light Brown Oil expand Show data source
Boiling Point
136°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Hygroscopic, Refrigerator, Under Inert Atmosphere 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 - A637505 external link
Labelled (R,S)-Anatabine is a metabolite of Nicotine (N412420).
Toronto Research Chemicals - A637502 external link
Labelled (R,S)-Anatabine is a metabolite of Nicotine (N412420).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Quan, P.M., et al.: J. Org. Chem., 30, 2769 (1965)
  • • Maciuk, A., et al.: J. Pharm. Biomed. Anal., 48, 238 (1965)
  • • Quan, P.M., et al.: J. Org. Chem., 30, 2769 (1965)
  • • Maciuk, A., et al.: J. Pharm. Biomed. Anal., 48, 238 (1965)
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PATENTS

PATENTS

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INTERNET

INTERNET

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