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524-63-0 molecular structure
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4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](hydroxy)methyl]quinolin-6-ol

ChemBase ID: 166466
Molecular Formular: C19H22N2O2
Molecular Mass: 310.39018
Monoisotopic Mass: 310.16812795
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ccn2)[C@H]([C@H]1N2CCC(C1)[C@H](C2)C=C)O)O
Canonical SMILES:
C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cc(O)cc2)O
InChI:
InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13?,18-,19+/m0/s1
InChIKey:
VJFMSYZSFUWQPZ-BPBOJLQBSA-N

Cite this record

CBID:166466 http://www.chembase.cn/molecule-166466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](hydroxy)methyl]quinolin-6-ol
IUPAC Traditional name
4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](hydroxy)methyl]quinolin-6-ol
Synonyms
(8,9R)-9-Diol Cinchonan-6’
Cupreine
O-Demethylquinidine
Ultraquinine
O-Desmethyl Quinine
CAS Number
524-63-0
PubChem SID
162260599
PubChem CID
441075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292145 external link Add to cart
PubChem 441075 external link
Data Source Data ID Price
TRC
D292145 external link Add to cart Please log in.
Data Source Data ID
PubChem 441075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.756925  H Acceptors
H Donor LogD (pH = 5.5) -0.86843485 
LogD (pH = 7.4) 0.71408486  Log P 1.958033 
Molar Refractivity 90.2113 cm3 Polarizability 36.43055 Å3
Polar Surface Area 56.59 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
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>171°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - D292145 external link
A metabolite of Quinine (Q694000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Small, D.L., et al.: J. Chem. Med., 22, 1014 (1979)
  • • Guentert, T.W., et al.: Eur. J. Drug Metab. Pharmacokinet., 7, 31 (1979)
  • • Rakhir, A., et al.: J. Pharmacokinet. Biopharm., 12, 1 (1979)
  • • Christie, D.J., et al.: J. Lab. Clin. Med., 112, 92 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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