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207386-86-5 molecular structure
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(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide

ChemBase ID: 149823
Molecular Formular: C20H29BrN2O3
Molecular Mass: 425.35986
Monoisotopic Mass: 424.1361548
SMILES and InChIs

SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(cc2)OC)O.O.Br
Canonical SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.O.Br
InChI:
InChI=1S/C20H26N2O2.BrH.H2O/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;;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H;1H2/t13-,14-,19-,20-;;/m0../s1
InChIKey:
IWSVSZYIGVGHCN-QTEGFKMESA-N

Cite this record

CBID:149823 http://www.chembase.cn/molecule-149823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide
IUPAC Traditional name
(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide
Synonyms
Hydroquinine hydrobromide hydrate
氢化奎宁 氢溴酸盐 水合物
CAS Number
207386-86-5
MDL Number
MFCD06656066
PubChem SID
162243985
PubChem CID
6916031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
341320 external link Add to cart Please log in.
Data Source Data ID
PubChem 6916031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.89212  H Acceptors
H Donor LogD (pH = 5.5) -0.47483543 
LogD (pH = 7.4) 1.0415924  Log P 2.817452 
Molar Refractivity 94.6495 cm3 Polarizability 38.58629 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)
Optical Rotation
[α]25/D -100°, c = 1.9 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C20H26N2O2 · HBr · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341320 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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