ContaminantDB: N-Trimethylsilylimidazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:40:27 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045771

Identification

Common Name

N-Trimethylsilylimidazole

Class

Small Molecule

Description

A member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Trimethylsilyl)imidazole	ChEBI
1-(Trimethylsilyl)imidazole	ChEBI
1-Imidazolyltrimethylsilane	ChEBI
N-(Trimethylsilyl)imidazole	ChEBI
Trimethylimidazosilane	ChEBI
TSIM	ChEBI
1-(Trimethylsilyl)-1H-imidazole	MeSH
1-Trimethylsilylimidazole	MeSH
N-Trimethylsilylimidizole	MeSH
TMSIM	MeSH

Chemical Formula

C₆H₁₂N₂Si

Average Molecular Mass

140.261 g/mol

Monoisotopic Mass

140.077 g/mol

CAS Registry Number

18156-74-6

IUPAC Name

1-(trimethylsilyl)-1H-imidazole

Traditional Name

1-(trimethylsilyl)imidazole

SMILES

C[Si](C)(C)N1C=CN=C1

InChI Identifier

InChI=1S/C6H12N2Si/c1-9(2,3)8-5-4-7-6-8/h4-6H,1-3H3

InChI Key

YKFRUJSEPGHZFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylarylsilanes. These are organosilicon compounds with the general formula R[Si]R' (R = alkyl, R' = aryl).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Alkylarylsilanes

Alternative Parents

Substituents

Alkylarylsilane
N-substituted imidazole
Azole
Imidazole
Trialkylheterosilane
Heteroaromatic compound
N-silyl compound
Organoheterosilane
Organoheterocyclic compound
Organic metalloid salt
Azacycle
Organic nitrogen compound
Organic salt
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:85063 )
N-silyl compound (CHEBI:85063 )

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	3.13 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.93	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	7.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.96 m³·mol⁻¹	ChemAxon
Polarizability	14.78 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	splash10-0006-1900000000-56dc9943d869145ed47c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9100000000-d1c4a5babb4d2d20f7dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9200000000-cd9cf7bfba22aedbd6ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-6900000000-aff1da46a6b7ec87307b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9200000000-838b74090ff1b127f358	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0296-9200000000-476f565ac1f04cda93dc	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

85063

PubChem Compound ID

28925

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=3372675

N-Trimethylsilylimidazole (CHEM045771)

Structure for CHEM045771: N-Trimethylsilylimidazole