ContaminantDB: ethyl 3-amino-2-cyanoprop-2-enoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:43:17 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043226

Identification

Common Name

ethyl 3-amino-2-cyanoprop-2-enoate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Ethyl 3-amino-2-cyanoacrylic acid	Generator
Ethyl 3-amino-2-cyanoprop-2-enoic acid	Generator

Chemical Formula

C₆H₈N₂O₂

Average Molecular Mass

140.142 g/mol

Monoisotopic Mass

140.059 g/mol

CAS Registry Number

38109-77-2

IUPAC Name

ethyl 3-amino-2-cyanoprop-2-enoate

Traditional Name

ethyl 3-amino-2-cyanoprop-2-enoate

SMILES

CCOC(=O)C(=CN)C#N

InChI Identifier

InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3

InChI Key

LJFFRQTXGJMKDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinylogous amides. These are organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous amides

Sub Class

Not Available

Direct Parent

Vinylogous amides

Alternative Parents

Substituents

Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Allylamine
Carboxylic acid derivative
Enamine
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organonitrogen compound
Amine
Organic oxide
Carbonyl group
Primary aliphatic amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.7 g/L	ALOGPS
logP	0.39	ALOGPS
logP	-0.15	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	17.89	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.5 m³·mol⁻¹	ChemAxon
Polarizability	13.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-3900000000-6bcdcda700cb54763a85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4i-9300000000-449634afacdf628c3ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-a7f04d707d6a0abeb763	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-1900000000-dc82fbe85f6c9af36937	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ti-9600000000-510cea6c9b5dc344bc59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-5272af5b926e5e10d592	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3614309

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ethyl 3-amino-2-cyanoprop-2-enoate (CHEM043226)

Structure for CHEM043226: ethyl 3-amino-2-cyanoprop-2-enoate