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51785-23-0 molecular structure
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2-(piperidin-2-yl)-1H-1,3-benzodiazole

ChemBase ID: 24604
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)C1NCCCC1
Canonical SMILES:
C1CCC(NC1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H15N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2,(H,14,15)
InChIKey:
WADQLYMWCOLMMB-UHFFFAOYSA-N

Cite this record

CBID:24604 http://www.chembase.cn/molecule-24604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-2-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(piperidin-2-yl)-1H-1,3-benzodiazole
Synonyms
2-(2-piperidinyl)-1H-benzimidazole
2-PIPERIDIN-2-YL-1H-BENZOIMIDAZOLE
2-Piperidin-2-yl-1H-benzimidazole
CAS Number
51785-23-0
MDL Number
MFCD06739012
PubChem SID
160987911
PubChem CID
434113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 434113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.406289  H Acceptors
H Donor LogD (pH = 5.5) -0.7205552 
LogD (pH = 7.4) 0.99353933  Log P 1.9533417 
Molar Refractivity 59.4308 cm3 Polarizability 24.70428 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
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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