ContaminantDB: 1H-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:32:45 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043033

Identification

Common Name

1H-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-

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
2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulphanyl}-1H-1,3-benzodiazole	Generator

Chemical Formula

C₁₄H₁₂ClN₃S

Average Molecular Mass

289.780 g/mol

Monoisotopic Mass

289.044 g/mol

CAS Registry Number

103312-62-5

IUPAC Name

2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

Traditional Name

2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

SMILES

CC1=C(Cl)C=CN=C1CSC1=NC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)

InChI Key

NKBICFMRRCFCFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aryl thioether
Methylpyridine
Alkylarylthioether
Aryl chloride
Aryl halide
Pyridine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Thioether
Sulfenyl compound
Azacycle
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.0039 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.97	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.42	ChemAxon
pKa (Strongest Basic)	4.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.13 m³·mol⁻¹	ChemAxon
Polarizability	30.69 Å³	ChemAxon
Number of Rings	3	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	splash10-0006-0490000000-69ca9d441db4f389cfa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0920000000-f6e6e00ccdbd78b87338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6y-2900000000-d6117b1a758993e48cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0290000000-f8c6fa37cccb293857ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-288d2d841aef9f2cce5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-d422d94d39c82b50f7da	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

11522109

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-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]- (CHEM043033)

Structure for CHEM043033: 1H-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-