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110475-31-5 molecular structure
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1-benzylpiperazine hydrochloride

ChemBase ID: 180009
Molecular Formular: C11H17ClN2
Molecular Mass: 212.71908
Monoisotopic Mass: 212.10802623
SMILES and InChIs

SMILES:
N1(CCNCC1)Cc1ccccc1.Cl
Canonical SMILES:
N1CCN(CC1)Cc1ccccc1.Cl
InChI:
InChI=1S/C11H16N2.ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;/h1-5,12H,6-10H2;1H
InChIKey:
HRSFWIYFGGDGQO-UHFFFAOYSA-N

Cite this record

CBID:180009 http://www.chembase.cn/molecule-180009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylpiperazine hydrochloride
IUPAC Traditional name
benzylpiperazine hydrochloride
Synonyms
1-Benzylpiperazine HCl
N-Benzylpiperazine hydrochloride
CAS Number
110475-31-5
11475-31-5
PubChem SID
164235919
PubChem CID
2756653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9155949  LogD (pH = 7.4) -0.56014395 
Log P 1.3787142  Molar Refractivity 55.3561 cm3
Polarizability 21.906347 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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