ContaminantDB: methyl O-(4-amino-3,5-dichloro-6-fluoropyridin-2-yloxy)acetate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:36:29 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044829

Identification

Common Name

methyl O-(4-amino-3,5-dichloro-6-fluoropyridin-2-yloxy)acetate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-3,5-dichloro-6-fluoropyridin-2-yl propanoic acid	Generator

Chemical Formula

C₈H₇Cl₂FN₂O₂

Average Molecular Mass

253.050 g/mol

Monoisotopic Mass

251.987 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-amino-3,5-dichloro-6-fluoropyridin-2-yl propanoate

Traditional Name

4-amino-3,5-dichloro-6-fluoropyridin-2-yl propanoate

SMILES

CCC(=O)OC1=C(Cl)C(N)=C(Cl)C(F)=N1

InChI Identifier

InChI=1S/C8H7Cl2FN2O2/c1-2-3(14)15-8-5(10)6(12)4(9)7(11)13-8/h2H2,1H3,(H2,12,13)

InChI Key

POTZURRXERFMEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

Alternative Parents

Substituents

Polyhalopyridine
Aminopyridine
2-halopyridine
Aryl chloride
Aryl fluoride
Aryl halide
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organofluoride
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.26 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.52 m³·mol⁻¹	ChemAxon
Polarizability	21.27 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0590000000-caeb6b540fb3d10cbaaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9630000000-0079229af9c0c4883db9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-5900000000-5a07888bb3b0d9486000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-7190000000-81d99c56e66a1e9e007f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9580000000-19b6f536c204089f6d83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-3900000000-4c34ecce389ff319ec4f	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

91980369

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

methyl O-(4-amino-3,5-dichloro-6-fluoropyridin-2-yloxy)acetate (CHEM044829)

Structure for CHEM044829: methyl O-(4-amino-3,5-dichloro-6-fluoropyridin-2-yloxy)acetate