ContaminantDB: 2-METHYL-4,5-BENZOXAZOLE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:38 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006509

Identification

Common Name

2-METHYL-4,5-BENZOXAZOLE

Class

Small Molecule

Description

A methylindole that is 1H-indole substituted by a methyl group at position 2.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylindole	ChEBI
2-Methylindole sodium salt	MeSH

Chemical Formula

C₉H₉N

Average Molecular Mass

131.175 g/mol

Monoisotopic Mass

131.073 g/mol

CAS Registry Number

95-21-6

IUPAC Name

2-methyl-1H-indole

Traditional Name

2-methylindole

SMILES

CC1=CC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3

InChI Key

BHNHHSOHWZKFOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylindole (CHEBI:49402 )
a small molecule (CPD-13298 )

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	3.39 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.27	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	16.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.29 m³·mol⁻¹	ChemAxon
Polarizability	15.15 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1900000000-dc0076af4e8da8f26301	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 9V, positive	splash10-001i-0900000000-ff7c23263ce6871959be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-0900000000-fc8248c089663d5790a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0159-0900000000-c8d0abaa369b9638c3db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-014i-4900000000-02d4fd259b61df74170d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-014i-0900000000-7e8fdf69683f1dec58f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-7dcdf8bc66844136f235	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-014u-9600000000-bae85e02c95ba8a98023	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-014i-0900000000-3ee008e8cec925514619	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-001i-0900000000-2b79f860de8a6bce8a4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0900000000-fc0e24ce06ef8d045403	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-014i-0900000000-2c031e30427d19318e0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-ff7c23263ce6871959be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-0900000000-9362ba44b519a92e79f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-014i-0900000000-a21e111d5746ceca7ba8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014i-0900000000-fa8df45e7e775a519192	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-001i-0900000000-146b35362eb4c5b1b61f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-05f3475f949e27a8307b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-fb6e42977461b51644b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-016b8dbce1da1df0fea7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-244a9c7ac26f19950926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-244a9c7ac26f19950926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-0900000000-191e06e40a5d9fdd9920	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-69dfb8696f96fa09e40c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-06987dc351ee2e1375d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1900000000-adc2d7e89537d36f35bc	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0245234

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

6954

ChEBI ID

49402

PubChem Compound ID

Not Available

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=24555774

2-METHYL-4,5-BENZOXAZOLE (CHEM006509)

Structure for CHEM006509: 2-METHYL-4,5-BENZOXAZOLE