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130-95-0 molecular structure
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(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

ChemBase ID: 295162
Molecular Formular: C20H24N2O2
Molecular Mass: 324.41676
Monoisotopic Mass: 324.18377802
SMILES and InChIs

SMILES:
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1C[C@H]2CCN1C[C@H]2C=C)O
Canonical SMILES:
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
InChI:
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1
InChIKey:
LOUPRKONTZGTKE-FQZPYLGXSA-N

Cite this record

CBID:295162 http://www.chembase.cn/molecule-295162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
IUPAC Traditional name
(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
Synonyms
Quinine, anhydrous
无水奎宁
CAS Number
130-95-0
EC Number
205-003-2
MDL Number
MFCD00198096
Beilstein Number
91867
Merck Index
148061
PubChem SID
180680693
PubChem CID
637552

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 637552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.892048  H Acceptors
H Donor LogD (pH = 5.5) -0.7213722 
LogD (pH = 7.4) 0.863951  Log P 2.513464 
Molar Refractivity 94.6936 cm3 Polarizability 38.350784 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 177°C dec. expand Show data source
Optical Rotation
-166 (c=1 in ethanol) expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
VA6020000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38-42/43 expand Show data source
Safety Statements
22-24-26-37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H301-H315-H319-H317-H335-H334 expand Show data source
GHS Precautionary statements
P285-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
99% (total base), may cont. up to 5% dihydroquinine expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Resolving agent for chiral acids. For a review of resolutions, see: Topics Stereochem., 6, 107 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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