ContaminantDB: Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:23:32 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044578

Identification

Common Name

Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate

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-4-(2-phthalimidoethoxy)crotonic acid	Generator

Chemical Formula

C₁₆H₁₈N₂O₅

Average Molecular Mass

318.329 g/mol

Monoisotopic Mass

318.122 g/mol

CAS Registry Number

265136-65-0

IUPAC Name

ethyl 3-amino-4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]but-2-enoate

Traditional Name

ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate

SMILES

CCOC(=O)C=C(N)COCCN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3

InChI Key

OEBFVKDPQVFAPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Fatty acid ester
Carboxylic acid imide, n-substituted
Fatty acyl
Benzenoid
Carboxylic acid imide
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Enamine
Ether
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.24 g/L	ALOGPS
logP	0.75	ALOGPS
logP	0.46	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	19.93	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.8 m³·mol⁻¹	ChemAxon
Polarizability	32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-01b9-2349000000-ed071ce4312e90cd84f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ai-5790000000-95100b8bab7755dddc89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i4-9700000000-e46107ed26faf97ce6ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ba-3898000000-9bbdd7a44f83e37a7b55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-7962000000-61f1c06dcf9dc912b68c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-5910000000-1dcb5a575b9ddbb343eb	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

57376450

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-4-[2-(phthalimido)ethoxy]crotonate (CHEM044578)

Structure for CHEM044578: Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate