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5368-28-5 molecular structure
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3-phenylpiperazin-2-one

ChemBase ID: 265772
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
C1(=O)C(NCCN1)c1ccccc1
Canonical SMILES:
O=C1NCCNC1c1ccccc1
InChI:
InChI=1S/C10H12N2O/c13-10-9(11-6-7-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKey:
WKFFHKBGGZHQAX-UHFFFAOYSA-N

Cite this record

CBID:265772 http://www.chembase.cn/molecule-265772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylpiperazin-2-one
IUPAC Traditional name
3-phenylpiperazin-2-one
Synonyms
3-phenylpiperazin-2-one
CAS Number
5368-28-5
MDL Number
MFCD01871361
PubChem SID
164321682
PubChem CID
250681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 250681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.260792  H Acceptors
H Donor LogD (pH = 5.5) -0.540622 
LogD (pH = 7.4) 0.4190445  Log P 0.46674275 
Molar Refractivity 49.8858 cm3 Polarizability 19.694622 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
0.76 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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