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485-70-1 molecular structure
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(R)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol

ChemBase ID: 164768
Molecular Formular: C19H22N2O
Molecular Mass: 294.39078
Monoisotopic Mass: 294.17321333
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(ccn2)[C@H]([C@@H]1N2CCC(C1)[C@H](C2)C=C)O
Canonical SMILES:
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](c1ccnc2c1cccc2)O
InChI:
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19+/m0/s1
InChIKey:
KMPWYEUPVWOPIM-GHKGMQEVSA-N

Cite this record

CBID:164768 http://www.chembase.cn/molecule-164768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(R)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol
IUPAC Traditional name
(R)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol
Synonyms
(9R)-Cinchonan-9-ol
Epicinchonine
9-Epicinchonine
9-epi-Cinchonine
CAS Number
485-70-1
PubChem SID
162258903
PubChem CID
12254722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C441940 external link Add to cart
PubChem 12254722 external link
Data Source Data ID Price
TRC
C441940 external link Add to cart Please log in.
Data Source Data ID
PubChem 12254722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8773155  H Acceptors
H Donor LogD (pH = 5.5) -0.60487753 
LogD (pH = 7.4) 0.92435837  Log P 2.6711352 
Molar Refractivity 88.2304 cm3 Polarizability 35.8717 Å3
Polar Surface Area 36.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C441940 external link
The 9-epimer of Cinchonine (C441935).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Litchfield, J., et al.: J. Pharm. Exp. Ther., 96, 99 (1949)
  • • Trager, W., et al.: Science, 193, 673 (1949)
  • • Panisko, D., et al.: Drugs, 39, 160 (1949)
  • • Karle, J., et al.: Antimicrob. Agents Chemother., 36, 1538 (1949)
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PATENTS

PATENTS

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INTERNET

INTERNET

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