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128120-02-5 molecular structure
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1-phenylpyrrolidin-3-one

ChemBase ID: 264133
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N1(CC(=O)CC1)c1ccccc1
Canonical SMILES:
O=C1CCN(C1)c1ccccc1
InChI:
InChI=1S/C10H11NO/c12-10-6-7-11(8-10)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey:
GTZAZJLKSXIJOF-UHFFFAOYSA-N

Cite this record

CBID:264133 http://www.chembase.cn/molecule-264133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpyrrolidin-3-one
IUPAC Traditional name
1-phenylpyrrolidin-3-one
Synonyms
1-phenylpyrrolidin-3-one
CAS Number
128120-02-5
MDL Number
MFCD08059994
PubChem SID
164320043
PubChem CID
14495343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14495343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.32682  H Acceptors
H Donor LogD (pH = 5.5) 1.8272396 
LogD (pH = 7.4) 1.8272402  Log P 1.8272402 
Molar Refractivity 48.2626 cm3 Polarizability 18.177797 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
1.568 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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