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885275-05-8 molecular structure
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5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride

ChemBase ID: 55777
Molecular Formular: C12H16Cl2FN3
Molecular Mass: 292.1799432
Monoisotopic Mass: 291.07053111
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)F)C1NCCCC1.Cl.Cl
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)C1CCCCN1.Cl.Cl
InChI:
InChI=1S/C12H14FN3.2ClH/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10;;/h4-5,7,10,14H,1-3,6H2,(H,15,16);2*1H
InChIKey:
AIGRQHWPFJOABF-UHFFFAOYSA-N

Cite this record

CBID:55777 http://www.chembase.cn/molecule-55777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
IUPAC Traditional name
5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole dihydrochloride
Synonyms
5-Fluoro-2-piperidin-2-yl-1H-benzimidazole dihydrochloride
CAS Number
885275-05-8
MDL Number
MFCD11841200
PubChem SID
162060540
PubChem CID
45595248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45595248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.48285  H Acceptors
H Donor LogD (pH = 5.5) -0.58034366 
LogD (pH = 7.4) 1.133199  Log P 2.0960436 
Molar Refractivity 59.6472 cm3 Polarizability 24.294718 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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