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3138-90-7 molecular structure
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1-benzyl-3-methylpiperazine

ChemBase ID: 51061
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(CCNC(C1)C)Cc1ccccc1
Canonical SMILES:
CC1NCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKey:
QOFUDSPYJDXBOF-UHFFFAOYSA-N

Cite this record

CBID:51061 http://www.chembase.cn/molecule-51061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-methylpiperazine
IUPAC Traditional name
1-benzyl-3-methylpiperazine
Synonyms
alpha-(3-Methylpiperazin-1-yl)toluene
1-Benzyl-3-methylpiperazine
N-1-Benzyl-3-methylpiperazine
3-Methyl-1-(phenylmethyl)-piperazine
1-Benzyl-3-methyl-piperazine
3-Methyl-1-(phenylmethyl)piperazine
3-Methyl-1-benzyl-piperazine
CAS Number
3138-90-7
MDL Number
MFCD01570796
PubChem SID
162055824
PubChem CID
2727520

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6043661  LogD (pH = 7.4) -0.28553608 
Log P 1.7952893  Molar Refractivity 59.7749 cm3
Polarizability 23.75333 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Crystals expand Show data source
Boiling Point
92°C expand Show data source
Hydrophobicity(logP)
2.394 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Toronto Research Chemicals - M292840 external link
Piperazine derivative used in the preparation of piperazinylpyrimidines as tranquilizers.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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