ContaminantDB: piprozoline

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:19:53 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042846

Identification

Common Name

piprozoline

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
Piprozoline	MeSH
3-Ethyl-4-oxo-5-piperidino-delta-thiazolidine acetic acid ethyl ester	MeSH

Chemical Formula

C₁₄H₂₂N₂O₃S

Average Molecular Mass

298.400 g/mol

Monoisotopic Mass

298.135 g/mol

CAS Registry Number

63250-48-6

IUPAC Name

ethyl 2-[(2Z)-3-ethyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate

Traditional Name

ethyl [(2Z)-3-ethyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate

SMILES

[H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1CC

InChI Identifier

InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10-

InChI Key

UAXYBJSAPFTPNB-KHPPLWFESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Piperidine
Vinylogous thioester
Acrylic acid or derivatives
Tertiary carboxylic acid amide
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Thiazolidine
Carboxamide group
Carboxylic acid ester
Ketene acetal or derivatives
Lactam
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hemithioaminal
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.12 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.28	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	5.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.25 m³·mol⁻¹	ChemAxon
Polarizability	32.53 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-8390000000-e16a959bd5dce77fed4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3190000000-615650ba7c20b68c4a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2930000000-bddf060df40cd8bea9db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9300000000-b3de896a236cda2e0eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3590000000-ee241ca6903a3fa3af9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057l-8900000000-98993532355c575463a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9600000000-c1bd73cff28382cf8d53	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

DB13202

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

Piprozolin

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5911905

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

piprozoline (CHEM042846)

Structure for CHEM042846: piprozoline