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22868-60-6 molecular structure
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5-(piperidin-1-yl)furan-2-carbaldehyde

ChemBase ID: 11405
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
c1cc(oc1N1CCCCC1)C=O
Canonical SMILES:
O=Cc1ccc(o1)N1CCCCC1
InChI:
InChI=1S/C10H13NO2/c12-8-9-4-5-10(13-9)11-6-2-1-3-7-11/h4-5,8H,1-3,6-7H2
InChIKey:
UEIBBOBGTJMFRM-UHFFFAOYSA-N

Cite this record

CBID:11405 http://www.chembase.cn/molecule-11405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(piperidin-1-yl)furan-2-carbaldehyde
IUPAC Traditional name
5-(piperidin-1-yl)furan-2-carbaldehyde
Synonyms
5-Piperidin-1-yl-furan-2-carbaldehyde
5-piperidin-1-yl-2-furaldehyde
CAS Number
22868-60-6
MDL Number
MFCD02614962
PubChem SID
160974712
PubChem CID
601613

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7936958  LogD (pH = 7.4) 1.7936958 
Log P 1.7936958  Molar Refractivity 50.8568 cm3
Polarizability 18.724655 Å3 Polar Surface Area 33.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.785 expand Show data source
Hydrophobicity(logP)
2.383 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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