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132871-09-1 molecular structure
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1-benzyl-3-methylpiperazine-2,5-dione

ChemBase ID: 813322
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
C1(=O)C(NC(=O)CN1Cc1ccccc1)C
Canonical SMILES:
CC1NC(=O)CN(C1=O)Cc1ccccc1
InChI:
InChI=1S/C12H14N2O2/c1-9-12(16)14(8-11(15)13-9)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,15)
InChIKey:
HNTYWRJULQTORS-UHFFFAOYSA-N

Cite this record

CBID:813322 http://www.chembase.cn/molecule-813322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-methylpiperazine-2,5-dione
IUPAC Traditional name
1-benzyl-3-methylpiperazine-2,5-dione
Synonyms
1-BENZYL-3-METHYL-PIPERAZINE-2,5-DIONE
CAS Number
132871-09-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34664 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34664 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.415938  H Acceptors
H Donor LogD (pH = 5.5) 0.30634648 
LogD (pH = 7.4) 0.30630985  Log P 0.30634695 
Molar Refractivity 59.6102 cm3 Polarizability 23.069351 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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