ChemFOnt: Showing chemical card for 3,5- and 3,6-Dimethyl-2-isobutylpyrazine (CFc000282737)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:22 UTC

Chemfont ID

CFc000282737

Molecule Identification

Common Name

3,5- and 3,6-Dimethyl-2-isobutylpyrazine

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂

Average Molecular Weight

164.252

Monoisotopic Molecular Weight

164.131348523

IUPAC Name

3,5-dimethyl-2-(2-methylpropyl)pyrazine

Traditional Name

3,5-dimethyl-2-(2-methylpropyl)pyrazine

CAS Registry Number

38888-81-2

SMILES

CC(C)CC1=C(C)N=C(C)C=N1

InChI Identifier

InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3

InChI Key

PBBZXNLEMPGGCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303221)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.4 g/L	ALOGPS
logP	2.46	ALOGPS
logP	1.36	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.3 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	1	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

HMDB0303221

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009317

KNApSAcK ID

Not Available

Chemspider ID

503103

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 3,5- and 3,6-Dimethyl-2-isobutylpyrazine (CFc000282737)

MOL for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

3D MOL for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

3D SDF for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

3D-SDF for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

PDB for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

3D PDB for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

SMILES for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

INCHI for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

Structure for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

3D Structure for CFc000282737 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)