ContaminantDB: (R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-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 12:29:12 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044694

Identification

Common Name

(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(R)-(3-Methyl-4-nitropyridin-2-yl)methanesulphinyl]-1H-1,3-benzodiazole	Generator

Chemical Formula

C₁₄H₁₂N₄O₃S

Average Molecular Mass

316.340 g/mol

Monoisotopic Mass

316.063 g/mol

CAS Registry Number

853950-77-3

IUPAC Name

2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

Traditional Name

2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

SMILES

CC1=C(C[S@@](=O)C2=NC3=CC=CC=C3N2)N=CC=C1N(=O)=O

InChI Identifier

InChI=1S/C14H12N4O3S/c1-9-12(15-7-6-13(9)18(19)20)8-22(21)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)/t22-/m1/s1

InChI Key

PSPWSLJRXBXEMQ-JOCHJYFZSA-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
Nitroaromatic compound
Methylpyridine
Benzenoid
Pyridine
Heteroaromatic compound
Imidazole
Azole
Organic nitro compound
Sulfoxide
C-nitro compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organosulfur compound
Organonitrogen 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	0.45 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	31.49 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	splash10-014j-0509000000-87ba9065a1672e5ebf99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0931000000-302ede25163d1daf66a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w2i-0900000000-71df708733b3f158156a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0869000000-a6c7fb5a1e29142f8a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-73d3368c0a3f8a63094f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-cea8c78ee784d7f6d2d9	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

46947529

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

(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole (CHEM044694)

Structure for CHEM044694: (R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole