ContaminantDB: bumadizone

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:29:08 UTC

Update Date

2026-04-14 19:21:49 UTC

Accession Number

CHEM042987

Identification

Common Name

bumadizone

Class

Small Molecule

Description

A carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bumadizon	ChEBI
Bumadizona	ChEBI
Bumadizonum	ChEBI
Bumazidone	ChEBI
Butylmalonic acid mono(1,2-diphenylhydrazide)	ChEBI
N-Butylmalonic acid N,n'-diphenylhydrazide	ChEBI
Butylmalonate mono(1,2-diphenylhydrazide)	Generator
N-Butylmalonate N,n'-diphenylhydrazide	Generator
Butylmalonic acid mono-(1,2-diphenylhydrazide)	MeSH
Bumadizone calcium (2:1), hemihydrate	MeSH
Desflam	MeSH
Eumotol	MeSH
Bumadizone calcium (2:1)	MeSH

Chemical Formula

C₁₉H₂₂N₂O₃

Average Molecular Mass

326.396 g/mol

Monoisotopic Mass

326.163 g/mol

CAS Registry Number

3583-64-0

IUPAC Name

2-(N,N'-diphenylhydrazinecarbonyl)hexanoic acid

Traditional Name

bumadizone

SMILES

CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)

InChI Key

FLWFHHFTIRLFPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Phenylhydrazine
Medium-chain fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
1,3-dicarbonyl compound
Carboxylic acid hydrazide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:76119 )
monocarboxylic acid (CHEBI:76119 )

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	0.054 g/L	ALOGPS
logP	2.95	ALOGPS
logP	4.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.54 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-5921000000-64ba0f4d10457d801152	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1339000000-089b0bbe0f961d9a0e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052g-9542000000-21b597ffce268f8819cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9300000000-f89ebcc16f745d16f193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3953000000-ea3f2ee8b06eb62f5411	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-7970000000-1b0617f5bd7855a8c0f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-f10c2902eb31bc5737c0	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

DB13286

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

Bumadizone

Chemspider ID

Not Available

ChEBI ID

76119

PubChem Compound ID

19161

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=22222555

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2751413

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=331502

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6894379

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6894380

bumadizone (CHEM042987)

Structure for CHEM042987: bumadizone