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34595-26-1 molecular structure
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2-(piperidin-1-yl)benzaldehyde

ChemBase ID: 17238
Molecular Formular: C12H15NO
Molecular Mass: 189.2536
Monoisotopic Mass: 189.11536411
SMILES and InChIs

SMILES:
N1(c2c(C=O)cccc2)CCCCC1
Canonical SMILES:
O=Cc1ccccc1N1CCCCC1
InChI:
InChI=1S/C12H15NO/c14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h2-3,6-7,10H,1,4-5,8-9H2
InChIKey:
SMABIQIPGVQEEX-UHFFFAOYSA-N

Cite this record

CBID:17238 http://www.chembase.cn/molecule-17238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-1-yl)benzaldehyde
IUPAC Traditional name
2-(piperidin-1-yl)benzaldehyde
Synonyms
2-Piperidinobenzenecarbaldehyde
1-(2-Formylphenyl)piperidine
2-(Piperidin-1-yl)benzaldehyde 95%
2-piperidin-1-ylbenzaldehyde
2-Piperidin-1-yl-benzaldehyde
CAS Number
34595-26-1
MDL Number
MFCD03419311
PubChem SID
160980545
PubChem CID
2062157

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6416945  LogD (pH = 7.4) 2.6441271 
Log P 2.6441581  Molar Refractivity 59.2126 cm3
Polarizability 21.845596 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
3.207 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
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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