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72108-02-2 molecular structure
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2-[3-(morpholin-4-yl)propoxy]benzaldehyde

ChemBase ID: 19363
Molecular Formular: C14H19NO3
Molecular Mass: 249.30556
Monoisotopic Mass: 249.13649347
SMILES and InChIs

SMILES:
N1(CCCOc2c(C=O)cccc2)CCOCC1
Canonical SMILES:
O=Cc1ccccc1OCCCN1CCOCC1
InChI:
InChI=1S/C14H19NO3/c16-12-13-4-1-2-5-14(13)18-9-3-6-15-7-10-17-11-8-15/h1-2,4-5,12H,3,6-11H2
InChIKey:
BDGADLKNLKXJNY-UHFFFAOYSA-N

Cite this record

CBID:19363 http://www.chembase.cn/molecule-19363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(morpholin-4-yl)propoxy]benzaldehyde
IUPAC Traditional name
2-[3-(morpholin-4-yl)propoxy]benzaldehyde
Synonyms
2-[3-(4-morpholinyl)propoxy]benzaldehyde
2-(3-Morpholin-4-yl-propoxy)-benzaldehyde
CAS Number
72108-02-2
MDL Number
MFCD07440336
PubChem SID
160982670
PubChem CID
13795260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13795260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.55222505  LogD (pH = 7.4) 1.3572434 
Log P 1.3881807  Molar Refractivity 71.0642 cm3
Polarizability 27.280825 Å3 Polar Surface Area 38.77 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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