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162254758 molecular structure
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2,3-dihydroxybutanedioic acid; 3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine

ChemBase ID: 160623
Molecular Formular: C14H18N2O6
Molecular Mass: 310.30252
Monoisotopic Mass: 310.11648631
SMILES and InChIs

SMILES:
c1ccncc1C1NCC=CC1.C(C(O)C(=O)O)(O)C(=O)O
Canonical SMILES:
C1=CCC(NC1)c1cccnc1.OC(=O)C(C(C(=O)O)O)O
InChI:
InChI=1S/C10H12N2.C4H6O6/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h1-4,6,8,10,12H,5,7H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey:
YNIQLVONLDUCKG-UHFFFAOYSA-N

Cite this record

CBID:160623 http://www.chembase.cn/molecule-160623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydroxybutanedioic acid; 3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
IUPAC Traditional name
(.+-.)-tartaric acid; anatabine
Synonyms
1,2,3,6-Tetrahydro-2,3'-bipyridine Tartrate
1,2,3,6-Tetrahydro-2,3'-dipyridine Tartrate
(+/-)-Anatabine Tartrate
(R,S)-Anatabine Tartrate (2:3)
PubChem SID
162254758
PubChem CID
45790729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637510 external link Add to cart
PubChem 45790729 external link
Data Source Data ID Price
TRC
A637510 external link Add to cart Please log in.
Data Source Data ID
PubChem 45790729 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 19.214947 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
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
98-100°C expand Show data source
Storage Condition
-20°C Freezer, 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 - A637510 external link
A nicotine metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kool, J., et al.: J. Med. Chem., 49, 3287 (2006)
  • • Newman, D., et al.: J. Nat. Prod., 70, 461 (2006)
  • • Kool, J., et al.: Drug Metab. Dispos., 35, 640 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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