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364794-58-1 molecular structure
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1-(5-bromopyridin-2-yl)-4-methylpiperazine

ChemBase ID: 48656
Molecular Formular: C10H14BrN3
Molecular Mass: 256.14226
Monoisotopic Mass: 255.03710946
SMILES and InChIs

SMILES:
N1(c2ncc(cc2)Br)CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)c1ccc(cn1)Br
InChI:
InChI=1S/C10H14BrN3/c1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10/h2-3,8H,4-7H2,1H3
InChIKey:
QMRHAZARKSZMCF-UHFFFAOYSA-N

Cite this record

CBID:48656 http://www.chembase.cn/molecule-48656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromopyridin-2-yl)-4-methylpiperazine
IUPAC Traditional name
1-(5-bromopyridin-2-yl)-4-methylpiperazine
Synonyms
5-Bromo-2-(4-methylpiperazin-1-yl)pyridine
1-(5-Bromo-2-pyridinyl)-4-methylpiperazine
CAS Number
364794-58-1
MDL Number
MFCD07368225
PubChem SID
162053419
PubChem CID
16414206

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.0955051  LogD (pH = 7.4) 1.7289622 
Log P 2.073947  Molar Refractivity 62.3161 cm3
Polarizability 23.346323 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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