This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Structure for Isopentyl 2-cyanoacrylate (DB12630)
- Weight
- Average: 167.208
Monoisotopic: 167.094628663 - Chemical Formula
- C9H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.339 mg/mL ALOGPS logP 2.14 ALOGPS logP 2.33 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) -7.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 50.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 45.54 m3·mol-1 Chemaxon Polarizability 18.33 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f7o-9000000000-04876a99e808f51c98d2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-cd4f40e01a4497ded89e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-fc05a25ae9af500db1d9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-e3409ab46a67191d56c9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-9000000000-2903641b47bcc7f688ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-7b003d5b6448b70f7717 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-2a6eef83616379e15b5f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.2512449 predictedDarkChem Lite v0.1.0 [M-H]- 140.53584 predictedDeepCCS 1.0 (2019) [M+H]+ 142.8679449 predictedDarkChem Lite v0.1.0 [M+H]+ 143.52036 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.6718449 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.86449 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:20 / Updated at June 12, 2020 16:53