Home > Compound List > Compound details
113216-88-9 molecular structure
click picture or here to close

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate

ChemBase ID: 149362
Molecular Formular: C27H29ClN2O3
Molecular Mass: 464.98376
Monoisotopic Mass: 464.18667048
SMILES and InChIs

SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(cc2)OC)OC(=O)c1ccc(cc1)Cl
Canonical SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)OC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C27H29ClN2O3/c1-3-17-16-30-13-11-19(17)14-25(30)26(33-27(31)18-4-6-20(28)7-5-18)22-10-12-29-24-9-8-21(32-2)15-23(22)24/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3/t17-,19-,25-,26+/m0/s1
InChIKey:
TXVNNFDXQZFMBQ-MFQNCIFPSA-N

Cite this record

CBID:149362 http://www.chembase.cn/molecule-149362.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate
IUPAC Traditional name
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate
Synonyms
Dihydroquinine 4-chlorobenzoate
Hydroquinine 4-chlorobenzoate
O-(4-Chlorobenzoyl)hydroquinine
二氢化奎宁 4-氯代苯甲酸酯
氢化奎宁 4-氯代苯甲酸酯
O-(4-氯苯甲酰)氢化奎宁
CAS Number
113216-88-9
MDL Number
MFCD00161486
Beilstein Number
4302318
PubChem SID
24860386
162243529
PubChem CID
11784547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11784547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0443423  LogD (pH = 7.4) 4.812741 
Log P 5.9167967  Molar Refractivity 129.2763 cm3
Polarizability 51.982407 Å3 Polar Surface Area 51.66 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-130 °C expand Show data source
128-130 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +154±3°, c = 1% in ethanol expand Show data source
[α]26/D +150°, c = 1 in ethanol 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C27H29ClN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 336491 external link
Packaging
1 g in glass bottle
Legal Information
Sold under license from Rhodia Pharma Solutions.

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