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100939-91-1 molecular structure
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1-(3-methylbenzoyl)piperazine

ChemBase ID: 50268
Molecular Formular: C12H16N2O
Molecular Mass: 204.26824
Monoisotopic Mass: 204.12626314
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)C(=O)N1CCNCC1
InChI:
InChI=1S/C12H16N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKey:
YHGUVIUZDTUVKZ-UHFFFAOYSA-N

Cite this record

CBID:50268 http://www.chembase.cn/molecule-50268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylbenzoyl)piperazine
IUPAC Traditional name
1-(3-methylbenzoyl)piperazine
Synonyms
(3-Methylphenyl)(1-piperazinyl)methanone
CAS Number
100939-91-1
MDL Number
MFCD04116565
PubChem SID
162055031
PubChem CID
2760448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2760448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0252801  LogD (pH = 7.4) 0.68861014 
Log P 1.2487313  Molar Refractivity 60.7264 cm3
Polarizability 23.087029 Å3 Polar Surface Area 32.34 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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