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671794-74-4 molecular structure
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4-(2-aminobenzoyl)piperazin-2-one

ChemBase ID: 21519
Molecular Formular: C11H13N3O2
Molecular Mass: 219.23982
Monoisotopic Mass: 219.10077667
SMILES and InChIs

SMILES:
C(=O)(N1CC(=O)NCC1)c1c(N)cccc1
Canonical SMILES:
O=C1NCCN(C1)C(=O)c1ccccc1N
InChI:
InChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)11(16)14-6-5-13-10(15)7-14/h1-4H,5-7,12H2,(H,13,15)
InChIKey:
OHLNGCFPKOPOOS-UHFFFAOYSA-N

Cite this record

CBID:21519 http://www.chembase.cn/molecule-21519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminobenzoyl)piperazin-2-one
IUPAC Traditional name
4-(2-aminobenzoyl)piperazin-2-one
Synonyms
4-(2-Aminobenzoyl)-2-piperazinone
CAS Number
671794-74-4
MDL Number
MFCD05666702
PubChem SID
160984826
PubChem CID
2142908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2142908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.996872  H Acceptors
H Donor LogD (pH = 5.5) -0.18522987 
LogD (pH = 7.4) -0.18450524  Log P -0.1844959 
Molar Refractivity 60.4647 cm3 Polarizability 22.179842 Å3
Polar Surface Area 75.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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