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454-14-8 molecular structure
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1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one

ChemBase ID: 165053
Molecular Formular: C13H24N2O
Molecular Mass: 224.34246
Monoisotopic Mass: 224.1888634
SMILES and InChIs

SMILES:
C1CC(N(C1)C)CC(=O)C[C@@H]1CCCN1C
Canonical SMILES:
O=C(CC1CCCN1C)C[C@@H]1CCCN1C
InChI:
InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12?/m0/s1
InChIKey:
ZEBIACKKLGVLFZ-PXYINDEMSA-N

Cite this record

CBID:165053 http://www.chembase.cn/molecule-165053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
IUPAC Traditional name
1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
Synonyms
rel-1-[(2R)-1-Methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-2-propanone
(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
Bellaradin
Bellaradine
Cuskhygrin
Cuskhygrine
meso-Cuscohygrine
Cuscohygrine (Mixture of Diastereomers)
CAS Number
454-14-8
PubChem SID
162259186
PubChem CID
164599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C845000 external link Add to cart
PubChem 164599 external link
Data Source Data ID Price
TRC
C845000 external link Add to cart Please log in.
Data Source Data ID
PubChem 164599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.665844  H Acceptors
H Donor LogD (pH = 5.5) -4.6477647 
LogD (pH = 7.4) -1.3117454  Log P 1.2944313 
Molar Refractivity 66.874 cm3 Polarizability 26.345228 Å3
Polar Surface Area 23.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C845000 external link
It was the main alkaloid found in medicinal plants Datura metel.

REFERENCES

REFERENCES

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  • • Gambaro, V., et al.: Phytochemistry, 22, 1838 (1983)
  • • Hashimoto, T., et al.: J. Biol. Chem., 266, 4648 (1983)
  • • Zarate, R., et al.: J. Chem. Ecol., 23, 2059 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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