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128241-59-8 molecular structure
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(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

ChemBase ID: 171258
Molecular Formular: C20H24N2O3
Molecular Mass: 340.41616
Monoisotopic Mass: 340.17869264
SMILES and InChIs

SMILES:
c12c(ccc(c1)OC)nccc2[C@H]([C@@H]1C[C@H]2[C@](CN1CC2)(O)C=C)O
Canonical SMILES:
C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI:
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20-/m0/s1
InChIKey:
BSRUJCFCZKMFMB-JZOCTASASA-N

Cite this record

CBID:171258 http://www.chembase.cn/molecule-171258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
IUPAC Traditional name
(1S,3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
Synonyms
(3α,8α,9R)- 6'-methoxycinchonan-3,9-diol
(3R)-Hydroxyquinine
(3R)-3-Hydroxy Quinine
CAS Number
128241-59-8
PubChem SID
164227168
PubChem CID
13217485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H953245 external link Add to cart
PubChem 13217485 external link
Data Source Data ID Price
TRC
H953245 external link Add to cart Please log in.
Data Source Data ID
PubChem 13217485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.55172  H Acceptors
H Donor LogD (pH = 5.5) -1.3222476 
LogD (pH = 7.4) 0.4145601  Log P 1.6659791 
Molar Refractivity 95.9137 cm3 Polarizability 38.94357 Å3
Polar Surface Area 65.82 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
114-116°C 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 - H953245 external link
Isomer of (3R)-3-Hydroxy Quinine

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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