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MFCD22383946 molecular structure
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4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride

ChemBase ID: 71432
Molecular Formular: C9H17Cl2N3
Molecular Mass: 238.15738
Monoisotopic Mass: 237.07995292
SMILES and InChIs

SMILES:
Cl.Cl.c1(nc[nH]c1C)C1CCNCC1
Canonical SMILES:
Cc1[nH]cnc1C1CCNCC1.Cl.Cl
InChI:
InChI=1S/C9H15N3.2ClH/c1-7-9(12-6-11-7)8-2-4-10-5-3-8;;/h6,8,10H,2-5H2,1H3,(H,11,12);2*1H
InChIKey:
HHBAOQCGVQTAAT-UHFFFAOYSA-N

Cite this record

CBID:71432 http://www.chembase.cn/molecule-71432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride
IUPAC Traditional name
4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride
Synonyms
4-(5-Methyl-1H-imidazol-4-yl)-piperidine dihydrochloride
4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride
MDL Number
MFCD22383946
PubChem SID
162037022
PubChem CID
23084308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23084308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.701555  H Acceptors
H Donor LogD (pH = 5.5) -3.8315504 
LogD (pH = 7.4) -2.3029084  Log P 0.28928518 
Molar Refractivity 49.1856 cm3 Polarizability 18.83244 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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