Home > Compound List > Compound details
135042-89-6 molecular structure
click picture or here to close

4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline

ChemBase ID: 147099
Molecular Formular: C30H33N3O2
Molecular Mass: 467.60192
Monoisotopic Mass: 467.25727731
SMILES and InChIs

SMILES:
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)Oc1cc(c2ccccc2n1)C
Canonical SMILES:
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)Oc1cc(C)c2c(n1)cccc2
InChI:
InChI=1S/C30H33N3O2/c1-4-20-18-33-14-12-21(20)16-28(33)30(24-11-13-31-26-10-9-22(34-3)17-25(24)26)35-29-15-19(2)23-7-5-6-8-27(23)32-29/h5-11,13,15,17,20-21,28,30H,4,12,14,16,18H2,1-3H3/t20-,21+,28-,30+/m1/s1
InChIKey:
XNLQXNDAUCSSKU-XICPQWESSA-N

Cite this record

CBID:147099 http://www.chembase.cn/molecule-147099.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline
IUPAC Traditional name
4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline
Synonyms
Hydroquinidine 4-methyl-2-quinolyl ether
氢化奎尼定 4-甲基-2-喹啉甲醚
CAS Number
135042-89-6
MDL Number
MFCD00134563
Beilstein Number
4830466
PubChem SID
24863850
162241290
PubChem CID
16212437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0996015  LogD (pH = 7.4) 4.581666 
Log P 6.417137  Molar Refractivity 138.1854 cm3
Polarizability 56.699215 Å3 Polar Surface Area 47.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-153 °C(lit.) expand Show data source
153-156 °C expand Show data source
Optical Rotation
[α]20/D -168±3°, c = 1% in ethanol expand Show data source
[α]25/D -168°, c = 1 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 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
≥95.0% (sum of enantiomers, TLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C30H33N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 381942 external link
Packaging
1 g in glass bottle
Legal Information
Sold under license from Rhodia Pharma Solutions.
Sigma Aldrich - 53952 external link
Other Notes
Catalyst used in the asymmetric dihydroxylation of olefins; it gives higher enantioselectivities than other derivatives of hydroquinidine, especally with terminal olefins1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle