ContaminantDB: 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:46:43 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043268

Identification

Common Name

2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole

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

Not Available

Chemical Formula

C₁₈H₂₁N₃O₄S

Average Molecular Mass

375.440 g/mol

Monoisotopic Mass

375.125 g/mol

CAS Registry Number

924663-38-7

IUPAC Name

2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1lambda5-pyridin-1-one

Traditional Name

2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1lambda5-pyridin-1-one

SMILES

COCCCOC1=CC=N(=O)C(CS(=O)C2=NC3=CC=CC=C3N2)=C1C

InChI Identifier

InChI=1S/C18H21N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)

InChI Key

ZOEQFVVMBAVTRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Alkyl aryl ether
Methylpyridine
Benzenoid
Pyridine
Pyridinium
Azole
Imidazole
Heteroaromatic compound
Sulfoxide
Dialkyl ether
Ether
Azacycle
Sulfinyl compound
Organic nitrogen compound
Organic zwitterion
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.23 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.88	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.29 m³·mol⁻¹	ChemAxon
Polarizability	40.37 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1039000000-32d67ae7cdbee6b41d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-4971000000-2025dd99f901783f198d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dm-9620000000-c65f89384d664c6a838a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0109000000-b2718669119a7470fe89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0901000000-6ee6c488f11b376971c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-05679f26ff27c79868ea	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

16095899

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-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole (CHEM043268)

Structure for CHEM043268: 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole