Home > Compound List > Compound details
331977-03-8 molecular structure
click picture or here to close

1-[(3-bromophenyl)methyl]-4-methylpiperazine

ChemBase ID: 816214
Molecular Formular: C12H17BrN2
Molecular Mass: 269.18078
Monoisotopic Mass: 268.05751055
SMILES and InChIs

SMILES:
C1CN(CCN1Cc1cc(ccc1)Br)C
Canonical SMILES:
CN1CCN(CC1)Cc1cccc(c1)Br
InChI:
InChI=1S/C12H17BrN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKey:
OVXYTZQAXGEORT-UHFFFAOYSA-N

Cite this record

CBID:816214 http://www.chembase.cn/molecule-816214.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-bromophenyl)methyl]-4-methylpiperazine
IUPAC Traditional name
1-[(3-bromophenyl)methyl]-4-methylpiperazine
Synonyms
1-(3-BROMOBENZYL)-4-METHYLPIPERAZINE
CAS Number
331977-03-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40165 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40165 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -0.031130748 
LogD (pH = 7.4) 1.7410241  Log P 2.5305147 
Molar Refractivity 68.2736 cm3 Polarizability 26.38348 Å3
Polar Surface Area 6.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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