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71267-22-6 molecular structure
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3-[(2S)-1-nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine

ChemBase ID: 175428
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
C1=CC[C@H](N(C1)N=O)c1cccnc1
Canonical SMILES:
O=NN1CC=CC[C@H]1c1cccnc1
InChI:
InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1
InChIKey:
ZJOFAFWTOKDIFH-JTQLQIEISA-N

Cite this record

CBID:175428 http://www.chembase.cn/molecule-175428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S)-1-nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine
IUPAC Traditional name
3-[(2S)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl]pyridine
Synonyms
(2S)-1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine
N-Nitrosoanatabine
NAT
N'-Nitrosoanatabine
(S)-N-Nitroso Anatabine
CAS Number
71267-22-6
PubChem SID
164231338
PubChem CID
51291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N524745 external link Add to cart
PubChem 51291 external link
Data Source Data ID Price
TRC
N524745 external link Add to cart Please log in.
Data Source Data ID
PubChem 51291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1825304  LogD (pH = 7.4) 1.2486048 
Log P 1.2495335  Molar Refractivity 55.281 cm3
Polarizability 20.131771 Å3 Polar Surface Area 45.56 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
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Amber Vial, Refrigerator, Under Inert Atmosphere 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 - N524745 external link
The S-enantiomer metabolite of tobacco, a specific N-nitrosamines with carcinogenic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hoffmann, D., et al.: Cancer Res., 39, 2505 (1979)
  • • Hecht, S., et al.: Chem. Res. Toxicol., 11, 559 (1979)
  • • Hecht, S., et al.: Mutation. Res., 424, 127 (1979)
  • • Wang, M., et al.: Chem. Res. Toxicol., 16, 616 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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