NAV

Isopentyl 2-cyanoacrylate

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

Identification

Generic Name
Isopentyl 2-cyanoacrylate
DrugBank Accession Number
DB12630
Background

Isoamyl 2 Cyanoacrylate is under investigation in clinical trial NCT02698644 (Hysteroscopic Tubal Occlusion With the Use of Iso Amyl-2-cyanoacrylate).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 167.208
Monoisotopic: 167.094628663
Chemical Formula
C9H13NO2
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyanoacrylates. These are organonitrogen compounds containing an acrylic acid ester, which carries a nitrile group. They have the general structure ROC(=O)C(=C)C#N, where R is an organic group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
Cyanoacrylates
Alternative Parents
Nitriles / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonitrile / Carbonyl group / Cyanoacrylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Nitrile / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3977IRA64J
CAS number
19475-26-4
InChI Key
GASDVTHQNCFANM-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3
IUPAC Name
3-methylbutyl 2-cyanoprop-2-enoate
SMILES
CC(C)CCOC(=O)C(=C)C#N

References

General References
Not Available
PubChem Compound
29626
PubChem Substance
347828841
ChemSpider
27536

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 Solubility0.339 mg/mLALOGPS
logP2.14ALOGPS
logP2.33Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area50.09 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity45.54 m3·mol-1Chemaxon
Polarizability18.33 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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-MSsplash10-0f7o-9000000000-04876a99e808f51c98d2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-cd4f40e01a4497ded89e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-fc05a25ae9af500db1d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-e3409ab46a67191d56c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-9000000000-2903641b47bcc7f688ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-7b003d5b6448b70f7717
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-2a6eef83616379e15b5f
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]-142.2512449
predicted
DarkChem Lite v0.1.0
[M-H]-140.53584
predicted
DeepCCS 1.0 (2019)
[M+H]+142.8679449
predicted
DarkChem Lite v0.1.0
[M+H]+143.52036
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.6718449
predicted
DarkChem Lite v0.1.0
[M+Na]+152.86449
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:20 / Updated at June 12, 2020 16:53