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5321-61-9 molecular structure
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1-[(3-methylphenyl)methyl]piperazine dihydrochloride

ChemBase ID: 11170
Molecular Formular: C12H20Cl2N2
Molecular Mass: 263.2066
Monoisotopic Mass: 262.10035401
SMILES and InChIs

SMILES:
N1(Cc2cc(ccc2)C)CCNCC1.Cl.Cl
Canonical SMILES:
Cc1cccc(c1)CN1CCNCC1.Cl.Cl
InChI:
InChI=1S/C12H18N2.2ClH/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14;;/h2-4,9,13H,5-8,10H2,1H3;2*1H
InChIKey:
PCGNLSMZOLZUAD-UHFFFAOYSA-N

Cite this record

CBID:11170 http://www.chembase.cn/molecule-11170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-methylphenyl)methyl]piperazine dihydrochloride
IUPAC Traditional name
1-[(3-methylphenyl)methyl]piperazine dihydrochloride
Synonyms
1-(3-Methyl-benzyl)-piperazine dihydrochloride
CAS Number
5321-61-9
MDL Number
MFCD06800981
PubChem SID
160974477
PubChem CID
3014358

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 3014358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3949748  LogD (pH = 7.4) -0.040217288 
Log P 1.8921356  Molar Refractivity 60.3973 cm3
Polarizability 23.672037 Å3 Polar Surface Area 15.27 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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