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94576-88-2 molecular structure
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1-ethylpyrrolidin-3-yl 2-hydroxy-2,2-diphenylacetate

ChemBase ID: 161226
Molecular Formular: C20H23NO3
Molecular Mass: 325.40152
Monoisotopic Mass: 325.1677936
SMILES and InChIs

SMILES:
C1C(CN(C1)CC)OC(=O)C(O)(c1ccccc1)c1ccccc1
Canonical SMILES:
CCN1CCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI:
InChI=1S/C20H23NO3/c1-2-21-14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,2,13-15H2,1H3
InChIKey:
LINSZIYEKJQFMG-UHFFFAOYSA-N

Cite this record

CBID:161226 http://www.chembase.cn/molecule-161226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethylpyrrolidin-3-yl 2-hydroxy-2,2-diphenylacetate
IUPAC Traditional name
1-ethylpyrrolidin-3-yl 2-hydroxy-2,2-diphenylacetate
Synonyms
1-Ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidinium
N-Desethyl rac-Benzilonium
Benzilic Acid 1-Ethyl-3-pyrrolidinyl Ester
CAS Number
94576-88-2
PubChem SID
162255361
PubChem CID
203042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B196990 external link Add to cart
PubChem 203042 external link
Data Source Data ID Price
TRC
B196990 external link Add to cart Please log in.
Data Source Data ID
PubChem 203042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.049595  H Acceptors
H Donor LogD (pH = 5.5) 0.5004516 
LogD (pH = 7.4) 2.2701962  Log P 3.0270956 
Molar Refractivity 93.5855 cm3 Polarizability 36.82625 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Orange Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B196990 external link
rac-Benzilonium (B197000) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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