Home > Compound List > Compound details
219794-81-7 molecular structure
click picture or here to close

[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

ChemBase ID: 136164
Molecular Formular: C10H19NO
Molecular Mass: 169.26396
Monoisotopic Mass: 169.14666423
SMILES and InChIs

SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2CO
Canonical SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2CO
InChI:
InChI=1S/C10H19NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h8-10,12H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKey:
CWZWBZXPEJJRSS-LPEHRKFASA-N

Cite this record

CBID:136164 http://www.chembase.cn/molecule-136164.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
IUPAC Traditional name
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
Synonyms
(2R,4S,5R)-5-Ethyl-2-quinuclidinylmethanol
(2R,4S,5R)-2-Hydroxymethyl-5-ethylquinuclidine
(2R,4S,5R)-5-乙基-2-奎宁环基甲醇
(2R,4S,5R)-2-羟甲基-5-乙基奎宁环
CAS Number
219794-81-7
MDL Number
MFCD09038487
PubChem SID
24872918
162230435
PubChem CID
57375870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
49463 external link Add to cart Please log in.
Data Source Data ID
PubChem 57375870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.11224  H Acceptors
H Donor LogD (pH = 5.5) -2.3911748 
LogD (pH = 7.4) -1.2550906  Log P 1.0332284 
Molar Refractivity 49.9822 cm3 Polarizability 19.837076 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +178±5°, c = 1 in chloroform 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
2 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C10H19NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 49463 external link
Packaging
100 mg in glass bottle

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