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1187386-03-3 molecular structure
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1-(3-bromo-5-methylpyridin-2-yl)-4-propylpiperazine hydrochloride

ChemBase ID: 290911
Molecular Formular: C13H21BrClN3
Molecular Mass: 334.68294
Monoisotopic Mass: 333.06073737
SMILES and InChIs

SMILES:
CCCN1CCN(c2ncc(C)cc2Br)CC1.Cl
Canonical SMILES:
CCCN1CCN(CC1)c1ncc(cc1Br)C.Cl
InChI:
InChI=1S/C13H20BrN3.ClH/c1-3-4-16-5-7-17(8-6-16)13-12(14)9-11(2)10-15-13;/h9-10H,3-8H2,1-2H3;1H
InChIKey:
YYIKOOWLPWFGBC-UHFFFAOYSA-N

Cite this record

CBID:290911 http://www.chembase.cn/molecule-290911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-5-methylpyridin-2-yl)-4-propylpiperazine hydrochloride
IUPAC Traditional name
1-(3-bromo-5-methylpyridin-2-yl)-4-propylpiperazine hydrochloride
Synonyms
1-(3-Bromo-5-methylpyridin-2-yl)-4-propylpiperazine hydrochloride
CAS Number
1187386-03-3
PubChem SID
180676442
PubChem CID
46739817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230300 Please log in.
Data Source Data ID
PubChem 46739817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2415884  LogD (pH = 7.4) 3.389949 
Log P 3.4666986  Molar Refractivity 76.6299 cm3
Polarizability 28.753557 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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