ContaminantDB: 2-(5-Chloro-2-Methoxyphenyl)-1H-Benzoimidazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:43:20 UTC

Update Date

2016-11-09 01:23:25 UTC

Accession Number

CHEM045821

Identification

Common Name

2-(5-Chloro-2-Methoxyphenyl)-1H-Benzoimidazole

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₁ClN₂O

Average Molecular Mass

258.710 g/mol

Monoisotopic Mass

258.056 g/mol

CAS Registry Number

133688-90-1

IUPAC Name

6-chloro-2-(2-methoxyphenyl)-1H-1,3-benzodiazole

Traditional Name

5-chloro-2-(2-methoxyphenyl)-3H-1,3-benzodiazole

SMILES

COC1=CC=CC=C1C1=NC2=C(N1)C=C(Cl)C=C2

InChI Identifier

InChI=1S/C14H11ClN2O/c1-18-13-5-3-2-4-10(13)14-16-11-7-6-9(15)8-12(11)17-14/h2-8H,1H3,(H,16,17)

InChI Key

WWSAAZFBTWUWBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzimidazoles. Phenylbenzimidazoles are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Phenylbenzimidazoles

Direct Parent

Phenylbenzimidazoles

Alternative Parents

Substituents

Phenylbenzimidazole
2-phenylimidazole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azole
Imidazole
Azacycle
Ether
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Organochloride
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	0.018 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.82	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	27.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a4i-0090000000-5441ef73868443a05eda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-195991651802daf7edcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9850000000-4ac8c44891bf8a92577d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2b46ac3aa55194ed59d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-23bf587e54de7f8ed1b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-0290000000-bd3b7d99876850600f3b	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

15027875

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

2-(5-Chloro-2-Methoxyphenyl)-1H-Benzoimidazole (CHEM045821)

Structure for CHEM045821: 2-(5-Chloro-2-Methoxyphenyl)-1H-Benzoimidazole