ChemFOnt: Showing chemical card for 2-Methylquinoline (CFc000281907)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:45 UTC

Chemfont ID

CFc000281907

Molecule Identification

Common Name

2-Methylquinoline

Definition

2-methylquinoline is a member of the class of compounds known as hydroquinolines. Hydroquinolines are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. 2-methylquinoline is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-methylquinoline can be found in tea, which makes 2-methylquinoline a potential biomarker for the consumption of this food product. Quinaldine or 2-methylquinoline is an organic compound with the formula CH3C9H6N. It is one of the methyl derivative of a heterocyclic compound quinoline. It is bioactive and is used in the preparation of various dyes. It is a colorless oil but commercial samples can be colored .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₉NS

Average Molecular Weight

175.25

Monoisotopic Molecular Weight

175.045569983

IUPAC Name

2-methyl-1,4-dihydroquinoline-4-thione

Traditional Name

2-methyl-1H-quinoline-4-thione

CAS Registry Number

91-63-4

SMILES

CC1=CC(=S)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C10H9NS/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)

InChI Key

FQKLIBNGRKRDCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroquinolines

Direct Parent

Hydroquinolines

Alternative Parents

Substituents

Dihydroquinoline
Methylpyridine
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302391)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	1.84	ALOGPS
logP	2.39	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.83 m³·mol⁻¹	ChemAxon
Polarizability	19.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004400

KNApSAcK ID

Not Available

Chemspider ID

818389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methylquinoline (CFc000281907)

MOL for CFc000281907 (2-Methylquinoline)

3D MOL for CFc000281907 (2-Methylquinoline)

3D SDF for CFc000281907 (2-Methylquinoline)

3D-SDF for CFc000281907 (2-Methylquinoline)

PDB for CFc000281907 (2-Methylquinoline)

3D PDB for CFc000281907 (2-Methylquinoline)

SMILES for CFc000281907 (2-Methylquinoline)

INCHI for CFc000281907 (2-Methylquinoline)

Structure for CFc000281907 (2-Methylquinoline)

3D Structure for CFc000281907 (2-Methylquinoline)