ContaminantDB: 1H-Imidazole, 2-ethyl-4-methyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:53:43 UTC

Update Date

2016-11-09 01:15:14 UTC

Accession Number

CHEM015546

Identification

Common Name

1H-Imidazole, 2-ethyl-4-methyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₆H₁₁N₂

Average Molecular Mass

111.167 g/mol

Monoisotopic Mass

111.092 g/mol

CAS Registry Number

931-36-2

IUPAC Name

2-ethyl-5-methyl-1H-imidazol-3-ium

Traditional Name

2-ethyl-4-methyl-3H-imidazol-1-ium

SMILES

CCC1=[NH+]C=C(C)N1

InChI Identifier

InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/p+1

InChI Key

ULKLGIFJWFIQFF-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amidines

Direct Parent

Carboxamidines

Alternative Parents

Substituents

Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid amidine
Organopnictogen compound
Hydrocarbon derivative
Organic cation
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	15.7 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	0.88	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	29.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.04 m³·mol⁻¹	ChemAxon
Polarizability	13.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-bbd6b092b022d0942d7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-b2866a26ab5388bc2740	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a452daec2d2cfc87a2e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-d7f6bc4ea60875d08d0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-9200000000-0ead42dd48ac476e4675	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9000000000-eb1cb2102bd99d139ac0	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

21549851

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

1H-Imidazole, 2-ethyl-4-methyl- (CHEM015546)

Structure for CHEM015546: 1H-Imidazole, 2-ethyl-4-methyl-