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73406-97-0 molecular structure
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1-(5-bromopyridin-2-yl)piperazine

ChemBase ID: 92126
Molecular Formular: C9H12BrN3
Molecular Mass: 242.11568
Monoisotopic Mass: 241.0214594
SMILES and InChIs

SMILES:
N1(c2ncc(cc2)Br)CCNCC1
Canonical SMILES:
Brc1ccc(nc1)N1CCNCC1
InChI:
InChI=1S/C9H12BrN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
InChIKey:
UBJBNGGYLBVCJF-UHFFFAOYSA-N

Cite this record

CBID:92126 http://www.chembase.cn/molecule-92126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromopyridin-2-yl)piperazine
IUPAC Traditional name
1-(5-bromopyridin-2-yl)piperazine
Synonyms
1-(5-bromopyridin-2-yl)piperazine
5-Bromo-2-(piperazin-1-yl)pyridine
CAS Number
73406-97-0
MDL Number
MFCD04115056
PubChem SID
162078824
PubChem CID
16414227

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2725435  LogD (pH = 7.4) 0.2937071 
Log P 1.690899  Molar Refractivity 57.0214 cm3
Polarizability 21.526709 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.013 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
96% expand Show data source
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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