Methyl pyrrolidone

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

Identification

Name
Methyl pyrrolidone
Accession Number
DB12521
Type
Small Molecule
Groups
Investigational
Description

N Methyl Pyrrolidone is under investigation for the treatment of Multiple Myeloma.

Structure
Thumb
Synonyms
  • 1-methyl-2-pyrrolidinone
  • 1-methyl-2-pyrrolidone
  • 1-methyl-5-pyrrolidinone
  • 1-methylpyrrolidinone
  • Methylpyrrolidone
  • N-methyl-2-pyrrolidone
  • N-methyl-pyrrolidone
  • N-methylpyrrolidone
  • NMP
External IDs
NSC-4594
Categories
UNII
JR9CE63FPM
CAS number
872-50-4
Weight
Average: 99.1311
Monoisotopic: 99.068413915
Chemical Formula
C5H9NO
InChI Key
SECXISVLQFMRJM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
IUPAC Name
1-methylpyrrolidin-2-one
SMILES
CN1CCCC1=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11118
PubChem Compound
13387
PubChem Substance
347828750
ChemSpider
12814
BindingDB
50353587
ChEBI
7307
ChEMBL
CHEMBL12543
HET
MB3
PDB Entries
3mb3 / 3mb4 / 3p1d / 3rcw / 3uvd / 4a9f / 4qss / 5xdt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingTreatmentMultiple Myeloma (MM)1

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 Solubility853.0 mg/mLALOGPS
logP-0.72ALOGPS
logP-0.36ChemAxon
logS0.93ALOGPS
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.15 m3·mol-1ChemAxon
Polarizability10.7 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
GC-MS Spectrum - EI-BGC-MSsplash10-0007-9000000000-f6b5ec5cf179d5b2b4e3
GC-MS Spectrum - EI-BGC-MSsplash10-0005-9000000000-47ce7569060cdb946f8c
Mass Spectrum (Electron Ionization)MSsplash10-0007-9000000000-6f78d4926f0506c5f52f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-b144630f86d4b8e66518
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-374f2f08e213ac620908
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0zfr-8900000000-49455aab0a6c37691a02
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-db81a1cd9771bdf5636c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-d604c3fdefd449d36b13
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0900000000-dabd1db3f0942df68f1f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
N-alkylpyrrolidines
Direct Parent
N-alkylpyrrolidines
Alternative Parents
Pyrrolidine-2-ones / Tertiary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Pyrrolidone / 2-pyrrolidone / N-alkylpyrrolidine / Tertiary carboxylic acid amide / Carboxamide group / Lactam / Carboxylic acid derivative / Azacycle / Organic oxide / Organopnictogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
lactam, pyrrolidin-2-ones, N-alkylpyrrolidine (CHEBI:7307)

Drug created on October 20, 2016 16:41 / Updated on November 02, 2018 07:26