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123771-23-3 molecular structure
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2-(piperidin-3-yl)-1H-1,3-benzodiazole

ChemBase ID: 24605
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)C1CNCCC1
Canonical SMILES:
C1CCC(CN1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)
InChIKey:
LQZIJJKVPOTLRE-UHFFFAOYSA-N

Cite this record

CBID:24605 http://www.chembase.cn/molecule-24605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-3-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(piperidin-3-yl)-1H-1,3-benzodiazole
Synonyms
2-Piperidin-3-yl-1H-benzoimidazole
2-Piperidin-3-yl-1H-benzimidazole
2-Piperidin-3-yl-1H-benzimidazole
CAS Number
123771-23-3
MDL Number
MFCD06738924
PubChem SID
160987912
PubChem CID
5311916

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.285268  H Acceptors
H Donor LogD (pH = 5.5) -1.8130947 
LogD (pH = 7.4) -0.5959693  Log P 1.6420541 
Molar Refractivity 59.6868 cm3 Polarizability 24.622038 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189 - 191°C expand Show data source
Partition Coefficient
1.58 expand Show data source
Hydrophobicity(logP)
1.686 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H15N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00367 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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