Home > Compound List > Compound details
612487-31-7 molecular structure
click picture or here to close

1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine

ChemBase ID: 57489
Molecular Formular: C11H16ClN3
Molecular Mass: 225.71784
Monoisotopic Mass: 225.10327521
SMILES and InChIs

SMILES:
N1(Cc2cnc(Cl)cc2)CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)Cc1ccc(nc1)Cl
InChI:
InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)9-10-2-3-11(12)13-8-10/h2-3,8H,4-7,9H2,1H3
InChIKey:
GSWLWKFDOBMBAQ-UHFFFAOYSA-N

Cite this record

CBID:57489 http://www.chembase.cn/molecule-57489.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine
IUPAC Traditional name
1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine
Synonyms
1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine
1-((6-chloropyridin-3-yl)methyl)-4-methylpiperazine
1-[(6-Chloropyridin-3-yl)methyl]-4-methylpiperazine
CAS Number
612487-31-7
MDL Number
MFCD04124601
PubChem SID
162062252
PubChem CID
1473521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1473521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.089983  LogD (pH = 7.4) 0.6731662 
Log P 1.3683116  Molar Refractivity 64.36 cm3
Polarizability 24.724554 Å3 Polar Surface Area 19.37 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle