ChemFOnt: Showing chemical card for Salicyaldehyde (CFc000282029)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:00 UTC

Chemfont ID

CFc000282029

Molecule Identification

Common Name

Salicyaldehyde

Definition

Salicyaldehyde, also known as salicylaldehyde phenylhydrazone, is a member of the class of compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Salicyaldehyde is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Salicyaldehyde can be found in chinese cinnamon, which makes salicyaldehyde a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₂O

Average Molecular Weight

212.2472

Monoisotopic Molecular Weight

212.094963016

IUPAC Name

(6E)-6-[(2-phenylhydrazin-1-yl)methylidene]cyclohexa-2,4-dien-1-one

Traditional Name

(6E)-6-[(2-phenylhydrazin-1-yl)methylidene]cyclohexa-2,4-dien-1-one

CAS Registry Number

None

SMILES

O=C1C=CC=C\C1=C/NNC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12N2O/c16-13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-10,14-15H/b11-10+

InChI Key

AWSLIWUMMSIZFW-ZHACJKMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylhydrazines

Direct Parent

Phenylhydrazines

Alternative Parents

Substituents

O-quinomethane
Phenylhydrazine
Quinomethane
Vinylogous amide
Cyclic ketone
Ketone
Organic oxide
Hydrocarbon derivative
Hydrazine derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302513)

Food

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.56	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.64 m³·mol⁻¹	ChemAxon
Polarizability	22.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302513

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004882

KNApSAcK ID

Not Available

Chemspider ID

4525378

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 Salicyaldehyde (CFc000282029)

MOL for CFc000282029 (Salicyaldehyde)

3D MOL for CFc000282029 (Salicyaldehyde)

3D SDF for CFc000282029 (Salicyaldehyde)

3D-SDF for CFc000282029 (Salicyaldehyde)

PDB for CFc000282029 (Salicyaldehyde)

3D PDB for CFc000282029 (Salicyaldehyde)

SMILES for CFc000282029 (Salicyaldehyde)

INCHI for CFc000282029 (Salicyaldehyde)

Structure for CFc000282029 (Salicyaldehyde)

3D Structure for CFc000282029 (Salicyaldehyde)