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910445-04-4 molecular structure
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2-[(3-bromophenyl)methyl]piperazine

ChemBase ID: 807935
Molecular Formular: C11H15BrN2
Molecular Mass: 255.1542
Monoisotopic Mass: 254.04186049
SMILES and InChIs

SMILES:
C1(CNCCN1)Cc1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)CC1CNCCN1
InChI:
InChI=1S/C11H15BrN2/c12-10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2
InChIKey:
TXVRACXVUFRGAN-UHFFFAOYSA-N

Cite this record

CBID:807935 http://www.chembase.cn/molecule-807935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-bromophenyl)methyl]piperazine
IUPAC Traditional name
2-[(3-bromophenyl)methyl]piperazine
Synonyms
2-(3-BROMO-BENZYL)-PIPERAZINE
CAS Number
910445-04-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26097 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26097 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1435133  LogD (pH = 7.4) 0.20513241 
Log P 2.112847  Molar Refractivity 62.1094 cm3
Polarizability 24.481192 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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