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Record Information
Version	2.0
Creation Date	2015-08-17 09:18:38 -0600
Update Date	2015-09-14 16:46:28 -0600
Secondary Accession Numbers	ECMDB24005
Identification
Name:	3-(N-morpholino)propanal
Description	In E. coli, 3-(N-morpholino)propanal is a substrate of FMNH2-dependent alkanesulfonate monooxygenase which catalyses the reaction 3-(N-morpholino)propanesulfonate + FMNH2 + oxygen → 3-(N-morpholino)propanal + sulfite + FMN + H2O + 2 H+ (BioCyc compound: CPD0-1958).
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0x656f51c0> Close
Synonyms:	3-morpholinopropanal
Chemical Formula:	C7H13NO2
Weight:	Average: 143.186 Monoisotopic: 143.094628663
InChI Key:	BNWZAKSMZYYVBQ-UHFFFAOYSA-N
InChI:	InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2
CAS number:	Not Available
IUPAC Name:	3-(morpholin-4-yl)propanal
Traditional IUPAC Name:	3-(morpholin-4-yl)propanal
SMILES:	O=CCCN1CCOCC1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Oxazinanes
Sub Class	Morpholines
Direct Parent	Morpholines
Alternative Parents	Alpha-hydrogen aldehydes Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Morpholine Alpha-hydrogen aldehyde Tertiary amine Tertiary aliphatic amine Dialkyl ether Ether Oxacycle Azacycle Aldehyde Hydrocarbon derivative Organooxygen compound Organonitrogen compound Organic oxide Organopnictogen compound Organic oxygen compound Carbonyl group Amine Organic nitrogen compound Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 510 g/L ALOGPS logP 0.08 ALOGPS logP -0.47 ChemAxon logS 0.55 ALOGPS pKa (Strongest Acidic) 16.34 ChemAxon pKa (Strongest Basic) 6.78 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 29.54 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 38.92 m³·mol⁻¹ ChemAxon Polarizability 15.53 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-1900000000-f7d253196091719f1bcc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0pdl-6900000000-b8aab9ddcd87c8ba0fff View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-9000000000-aac3de1cd6b686cc401c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-0900000000-fe01877059e456b125a1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000f-7900000000-c5190192fe0fc0c34819 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-052f-9000000000-b560118be9abd7be0ce8 View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 11105482 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available