NAV

Morpholine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Morpholine
DrugBank Accession Number
DB13669
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 87.1204
Monoisotopic: 87.068413915
Chemical Formula
C4H9NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Morpholine salicylateG52K1S38LW147-90-0MECVOSKQBMPUFG-UHFFFAOYSA-N

Categories

ATC Codes
N02BA08 — Morpholine salicylate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
Oxacyclic compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic heteromonocyclic compound / Amine / Azacycle / Dialkyl ether / Ether / Hydrocarbon derivative / Morpholine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
morpholines, saturated organic heteromonocyclic parent (CHEBI:34856)
Affected organisms
Not Available

Chemical Identifiers

UNII
8B2ZCK305O
CAS number
110-91-8
InChI Key
YNAVUWVOSKDBBP-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
IUPAC Name
morpholine
SMILES
C1COCCN1

References

General References
Not Available
Human Metabolome Database
HMDB0031581
KEGG Compound
C14452
ChemSpider
13837537
RxNav
1368870
ChEBI
34856
ChEMBL
CHEMBL276518
ZINC
ZINC000001699948
PDBe Ligand
6LR
Wikipedia
Morpholine
PDB Entries
5jo0 / 6yx4 / 7qd3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility691.0 mg/mLALOGPS
logP-0.75ALOGPS
logP-0.41Chemaxon
logS0.9ALOGPS
pKa (Strongest Basic)8.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area21.26 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity23.77 m3·mol-1Chemaxon
Polarizability9.47 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-9000000000-b65c7b581aaa4676519a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-000i-9000000000-ef7788592c659129990d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-2c5f1cad5af86826a2c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-e0d7b68e225caf9ba4a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-3b62e74a96e9d73feeb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-0a914a01c3e195df3b8f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-183bbdcdf4ca1d333c6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b4b89f29db09911eedba
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-106.4310406
predicted
DarkChem Lite v0.1.0
[M-H]-106.3693406
predicted
DarkChem Lite v0.1.0
[M-H]-122.325714
predicted
DeepCCS 1.0 (2019)
[M+H]+107.1874406
predicted
DarkChem Lite v0.1.0
[M+H]+107.2171406
predicted
DarkChem Lite v0.1.0
[M+H]+125.12371
predicted
DeepCCS 1.0 (2019)
[M+Na]+106.7405406
predicted
DarkChem Lite v0.1.0
[M+Na]+106.7088406
predicted
DarkChem Lite v0.1.0
[M+Na]+133.2622
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at June 12, 2020 16:53