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100939-89-7 molecular structure
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1-(3-methoxybenzoyl)piperazine

ChemBase ID: 50267
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C(=O)N1CCNCC1
InChI:
InChI=1S/C12H16N2O2/c1-16-11-4-2-3-10(9-11)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKey:
IPZDOXRVWBCKCE-UHFFFAOYSA-N

Cite this record

CBID:50267 http://www.chembase.cn/molecule-50267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxybenzoyl)piperazine
IUPAC Traditional name
1-(3-methoxybenzoyl)piperazine
Synonyms
(3-Methoxyphenyl)(1-piperazinyl)methanone
1-(3-methoxybenzoyl)piperazine
CAS Number
100939-89-7
MDL Number
MFCD01829255
PubChem SID
162055030
PubChem CID
3699556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3699556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6963726  LogD (pH = 7.4) 0.01751751 
Log P 0.5776386  Molar Refractivity 62.1484 cm3
Polarizability 23.841887 Å3 Polar Surface Area 41.57 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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